CAS号:1253421-94-1-异杠柳毒苷;杠柳苷元-3-O-β -葡萄糖（1-4）-β- 箭毒羊角拗糖苷 - Periplogenin 3-[O-|A-glucopyranosyl-(1 inverted exclamation marku4)-|A-sarmentopyranoside]-科华智慧

1. 主信息

英文名:	Periplogenin 3-[O-\|A-glucopyranosyl-(1 inverted exclamation marku4)-\|A-sarmentopyranoside]
中文名:	异杠柳毒苷;杠柳苷元-3-O-β -葡萄糖（1-4）-β- 箭毒羊角拗糖苷
CAS编号:	1253421-94-1
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：	-

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	10mg	HPLC≥95%	2240	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 -6.4749 -2.4041 1.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 -2.6116 -0.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 -0.1768 -0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2524 3.1088 -1.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 1.2763 0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1607 2.9070 -0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0459 -1.2129 2.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5919 0.6638 -0.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7500 1.4288 0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6822 -1.4306 -1.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3004 -0.7049 -2.9056 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0598 0.2968 -0.8424 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2736 2.7222 2.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4328 -1.8651 0.2789 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7566 -1.2981 0.8801 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6820 -0.8277 -0.6022 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6771 -0.5798 -0.1814 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3261 -1.3901 -1.1965 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4301 -1.9414 -0.0286 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6026 -0.1833 -1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0629 -0.6158 -1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 0.8846 0.3555 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5141 -2.4509 1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5480 -0.2621 2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1895 -2.9690 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7041 0.7166 1.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 -0.2845 -1.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 -0.8019 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0750 -1.2454 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -2.5113 -2.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 0.8377 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 0.3047 0.0897 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9797 1.6763 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9365 2.5486 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1769 1.7119 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.0050 0.4809 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9976 2.6265 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 -1.1145 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 -0.9390 1.1327 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8153 1.5276 1.2183 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9371 0.4891 1.0494 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3028 2.9531 0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9686 0.2956 -0.1290 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0081 -2.6093 2.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3951 -0.2223 -1.5025 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8978 -0.4990 -1.5506 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1400 1.1206 0.3621 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6957 0.6804 -0.9943 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8447 2.3692 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7202 -2.7142 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4117 -0.0047 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2600 -0.3818 -2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5374 0.9075 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6492 -0.0025 -2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1264 -1.6401 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9005 1.4590 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0172 -3.2835 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3134 -1.7040 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 0.2903 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5432 -0.7085 3.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 -3.2975 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3665 -3.8812 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6098 0.2802 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4979 1.6604 2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 0.1594 -2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7414 -2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 -1.2344 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6856 -0.3373 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6184 -1.2157 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9841 -2.2978 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6979 -0.7659 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1885 -3.3390 -1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 -2.9353 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1717 -2.1398 -3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4143 1.5243 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8518 1.4164 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 1.1507 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0148 -2.6939 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -2.9674 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2098 3.3595 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7486 1.9979 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.1908 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 -0.0588 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 -1.0862 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 -2.0830 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -1.6465 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 1.4682 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6486 0.6656 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 3.1017 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4864 3.6635 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 3.2050 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1085 -0.5001 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8121 -2.7520 3.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9709 -3.0763 2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2047 -3.1015 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1103 0.4899 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1432 -1.4239 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2580 0.3275 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6677 1.5134 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9209 -2.0774 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6999 3.2125 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9160 2.1969 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0788 0.0951 -3.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0970 -0.4331 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7334 3.5208 2.4401 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,5S,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-LGEKFDLWSA-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

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型