CAS号:13137-64-9-杠柳毒苷 - Periplocin-科华智慧

1. 主信息

英文名:	Periplocin
中文名:	杠柳毒苷
CAS编号:	13137-64-9
化学分子式：	C₃₆H₅₆O₁₃
化学分子量：	696.8 g/mol
SMILES：	CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O
来源：	杠柳
结构类型：	强心苷及其苷元
其它名称或标识：	periplocin

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	150	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 105111 0 1 0 0 0 0 0999 V2000 -6.3986 -1.4575 0.8509 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 -1.6747 -1.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1408 0.6582 -1.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0424 -0.1373 0.7372 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 1.9157 -0.3486 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9067 -1.6280 2.4852 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1345 -0.8474 1.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2134 0.9179 1.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5401 -0.9133 0.4378 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4777 2.6005 0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9855 1.1444 1.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1126 -1.2578 -0.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4796 -3.3673 -0.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4121 -0.8317 -0.3880 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6981 -0.3221 0.3228 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6473 0.2796 -1.1614 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6373 0.5122 -0.5903 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3511 -0.2702 -1.8852 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4391 -1.0031 -0.8361 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6130 1.0325 -2.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8196 1.5942 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5850 1.2277 0.4258 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4862 -1.5733 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4453 0.6159 1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2183 -2.0893 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7226 1.4489 1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 0.8730 -2.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 -0.0094 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4085 -0.3362 -1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7342 -1.2345 -3.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9047 1.8524 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 1.1412 -0.5206 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8450 0.5023 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1148 0.7326 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9970 -0.3962 1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 0.6611 -0.2858 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.4005 -0.8106 1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 -0.4709 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4654 -0.4780 0.1321 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0674 1.9833 0.5300 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0978 0.9166 0.1314 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6318 3.3969 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4065 0.5034 0.3482 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5477 -2.1389 1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5881 1.1970 1.0258 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9209 0.6928 0.4723 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7058 -1.3971 -0.2318 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9628 -0.8349 0.4364 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6695 -2.9210 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7472 -1.5843 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3152 1.0138 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9598 0.3833 -2.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 1.8770 -2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4614 2.3674 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4700 2.1179 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8871 2.2106 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0047 -2.4350 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2156 -0.9228 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2329 0.0737 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6045 1.2941 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 -2.9124 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5686 -2.5490 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2144 1.2382 2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4369 2.5078 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1344 1.4347 -3.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.4446 -3.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 0.4234 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0799 -0.5689 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0154 -1.1174 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0701 0.2902 -2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7288 -0.8514 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 -1.6508 -3.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2963 -0.7165 -3.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3397 -2.0794 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 2.4197 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 2.5771 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 1.8885 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 -1.7982 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2202 -1.0134 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4653 1.7639 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0699 0.4614 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2807 -0.7812 2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 0.4843 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4844 -0.3009 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 -1.4240 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1713 -1.2130 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8329 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4037 1.1491 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4813 3.5386 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 3.6180 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 4.1334 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3824 0.8029 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 -2.0915 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 -2.8497 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -2.5081 2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5448 1.0544 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1177 1.1095 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6544 -1.0962 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0544 -1.2277 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5094 2.7489 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5207 -3.3656 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6619 -3.2844 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8319 0.7991 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8909 -0.8683 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7307 -2.9918 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 78 1 0 0 0 0 2 19 1 0 0 0 0 2 79 1 0 0 0 0 3 32 1 0 0 0 0 3 36 1 0 0 0 0 4 34 1 0 0 0 0 4 37 1 0 0 0 0 5 36 1 0 0 0 0 5 40 1 0 0 0 0 6 37 2 0 0 0 0 7 39 1 0 0 0 0 7 44 1 0 0 0 0 8 41 1 0 0 0 0 8 43 1 0 0 0 0 9 43 1 0 0 0 0 9 47 1 0 0 0 0 10 45 1 0 0 0 0 10100 1 0 0 0 0 11 46 1 0 0 0 0 11103 1 0 0 0 0 12 48 1 0 0 0 0 12104 1 0 0 0 0 13 49 1 0 0 0 0 13105 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 51 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 18 30 1 0 0 0 0 19 25 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 33 1 0 0 0 0 22 56 1 0 0 0 0 23 25 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 31 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 32 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 32 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 37 1 0 0 0 0 35 82 1 0 0 0 0 36 38 1 0 0 0 0 36 83 1 0 0 0 0 38 39 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 39 41 1 0 0 0 0 39 86 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 87 1 0 0 0 0 41 88 1 0 0 0 0 42 89 1 0 0 0 0 42 90 1 0 0 0 0 42 91 1 0 0 0 0 43 45 1 0 0 0 0 43 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 44 95 1 0 0 0 0 45 46 1 0 0 0 0 45 96 1 0 0 0 0 46 48 1 0 0 0 0 46 97 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 98 1 0 0 0 0 48 99 1 0 0 0 0 49101 1 0 0 0 0 49102 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

4.2 InChl

InChI=1S/C36H56O13/c1-18-31(49-32-30(41)29(40)28(39)25(16-37)48-32)24(44-4)14-27(46-18)47-20-5-9-33(2)22-6-10-34(3)21(19-13-26(38)45-17-19)8-12-36(34,43)23(22)7-11-35(33,42)15-20/h13,18,20-25,27-32,37,39-43H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34-,35+,36+/m1/s1

4.3 InChlKey

KWBPKUMWVXUSCA-AXQDKOMKSA-N

4.4 Canonical SMILES

CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O

4.5 lsomeric SMILES

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 55 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.89146 1.91533 0 0
M  V30 2 C 0.940403 2.22435 0 0
M  V30 3 C 0.732491 3.2025 0 0
M  V30 4 C -0.218565 3.51152 0 0
M  V30 5 C -0.96171 2.84239 0 0
M  V30 6 C -0.753798 1.86424 0 0
M  V30 7 O 0.197258 1.55522 0 0
M  V30 8 O -1.49694 1.19511 0 0
M  V30 9 C -1.28903 0.216959 0 0
M  V30 10 C -2.03218 -0.452171 0 0
M  V30 11 C -1.82426 -1.43032 0 0
M  V30 12 C -0.873208 -1.73934 0 0
M  V30 13 C -0.665297 -2.71748 0 0
M  V30 14 C -1.40844 -3.38661 0 0
M  V30 15 C -1.20053 -4.36476 0 0
M  V30 16 C -0.249473 -4.67378 0 0
M  V30 17 C 0.157264 -5.58732 0 0
M  V30 18 C 1.15179 -5.4828 0 0
M  V30 19 C 1.3597 -4.50465 0 0
M  V30 20 C 0.493672 -4.00465 0 0
M  V30 21 C 0.28576 -3.0265 0 0
M  V30 22 C 1.0289 -2.35737 0 0
M  V30 23 C 0.820993 -1.37922 0 0
M  V30 24 C -0.130063 -1.07021 0 0
M  V30 25 C -0.337975 -0.0920575 0 0
M  V30 26 O 0.613081 -0.401075 0 0
M  V30 27 O 0.900408 -3.0911 0 0
M  V30 28 C -0.342736 -6.45335 0 0
M  V30 29 C -1.33726 -6.55788 0 0
M  V30 30 C -1.54517 -7.53603 0 0
M  V30 31 O -2.45872 -7.94276 0 0
M  V30 32 O -0.679145 -8.03603 0 0
M  V30 33 C 0.0640002 -7.36689 0 0
M  V30 34 C -1.20053 -4.9828 0 0
M  V30 35 C -1.61635 -2.40847 0 0
M  V30 36 O -0.426477 4.48966 0 0
M  V30 37 C 0.316668 5.15879 0 0
M  V30 38 O 1.47564 3.87163 0 0
M  V30 39 C 1.26772 4.84978 0 0
M  V30 40 C 2.01087 5.51891 0 0
M  V30 41 C 1.80296 6.49706 0 0
M  V30 42 C 0.851901 6.80607 0 0
M  V30 43 C 0.108756 6.13694 0 0
M  V30 44 O 0.316668 5.15879 0 0
M  V30 45 C -0.8423 6.44596 0 0
M  V30 46 O -1.05021 7.42411 0 0
M  V30 47 O 0.643989 7.78422 0 0
M  V30 48 O 2.5461 7.16619 0 0
M  V30 49 O 2.96193 5.20989 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 38
M  V30 6 1 4 5
M  V30 7 1 4 36
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 1 8 9
M  V30 12 1 9 25
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 24
M  V30 17 1 12 13
M  V30 18 1 12 35
M  V30 19 1 13 21
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 16 20
M  V30 24 1 16 17
M  V30 25 1 16 34
M  V30 26 1 17 18
M  V30 27 1 17 28
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 20 27
M  V30 32 1 21 22
M  V30 33 1 22 23
M  V30 34 1 23 24
M  V30 35 1 24 25
M  V30 36 1 24 26
M  V30 37 1 28 33
M  V30 38 2 28 29
M  V30 39 1 29 30
M  V30 40 2 30 31
M  V30 41 1 30 32
M  V30 42 1 32 33
M  V30 43 1 36 37
M  V30 44 1 38 39
M  V30 45 1 39 44
M  V30 46 1 39 40
M  V30 47 1 40 41
M  V30 48 1 40 49
M  V30 49 1 41 42
M  V30 50 1 41 48
M  V30 51 1 42 43
M  V30 52 1 42 47
M  V30 53 1 43 44
M  V30 54 1 43 45
M  V30 55 1 45 46
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称	英文名称	拉丁文名称
回回苏叶	-	-
九里香	Common Jasminorange Equivalent plant: Murraya pani	Murraya paniculata [Syn. Chalcas paniculata]
橘皮	Tangerine Pericarp	Citrus reticulata
糠皮毒毛旋花	Kombe Strophanthus	Strophanthus kombe
香加皮	Cortex Periplocae Radicis	-
紫苏叶	Common Perilla Leaf Equivalent plant: Perilla frut	Perilla frutescens var. arguta

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7. 相关靶点

基因靶点	靶点位置	参考文献
BIRC5	17q25.3	31864387
CTNNB1	3p22.1	31864387
FOXP3	Xp11.23	31864387
TNFRSF10A	8p21.3	31864387
TNFRSF10B	8p21.3	31864387
TNFSF10	3q26.31	31864387

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8. 相关疾病

疾病名称

疾病类型

参考文献

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