CAS号:161207-05-2-升麻酮醇-3-O-α-L-阿拉伯糖苷 - Cimicidanol-3-O-alpha-L-arabinoside-科华智慧

1. 主信息

英文名:	Cimicidanol-3-O-alpha-L-arabinoside
中文名:	升麻酮醇-3-O-α-L-阿拉伯糖苷
CAS编号:	161207-05-2
化学分子式：	C₃₅H₅₂O₉
化学分子量：	616.8 g/mol
SMILES：	CC(CC(=O)C1C(O1)(C)C)C2C(=O)CC3(C2(CC(C45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)O)C)C
来源：	-
结构类型：	-
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≥98%	960	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 96102 0 1 0 0 0 0 0999 V2000 -0.2114 2.4703 -1.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9383 -0.1278 -0.7796 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2899 -2.1018 1.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7895 1.2252 0.9219 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4380 0.2082 1.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5052 -1.3438 -1.0576 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8293 0.8677 -1.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6692 0.3548 -0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2253 2.6362 0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 0.0289 -0.4253 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1388 0.1273 -0.3234 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8439 -0.0275 -1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 -1.2577 0.0798 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5184 -1.1095 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 1.4843 -0.0174 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9306 -0.9374 0.8136 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5239 1.2702 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7247 0.0936 -0.0544 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8403 -1.4138 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 1.4786 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5112 -2.5197 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 -2.3063 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 1.1419 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6357 -0.1060 -0.1985 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1606 0.0016 0.5397 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8814 -2.1609 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7502 -0.5274 2.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 -0.2693 -1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2471 -1.4958 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8434 -1.7182 -2.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 -2.5935 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3039 0.5064 -0.3252 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6724 0.2682 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1253 2.0017 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9532 -0.0033 0.2159 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8380 0.7652 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3102 -0.0481 -0.4915 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0445 1.1822 0.2802 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4426 0.2221 0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3380 0.4329 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7805 1.4240 1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1717 1.4836 1.3157 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.4868 -0.7457 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5982 1.1382 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8991 0.8100 -2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 -0.9624 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 -1.1118 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 1.8468 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 1.4335 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 2.1700 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 1.9110 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 2.1813 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 -3.3249 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5015 -2.8866 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 -3.1692 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 1.1306 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 2.0344 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 -0.0132 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2012 0.5030 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7656 -2.8061 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7901 -2.7539 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 -0.3523 2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 0.3746 2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2421 -1.3248 2.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -1.1959 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -0.4117 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2432 0.5149 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 -0.9512 -2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 -2.6788 -2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8659 -1.7815 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 -2.4609 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0784 -3.5520 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5987 -2.6842 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 3.3306 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3349 -0.0281 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9002 -0.7861 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6973 0.7682 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8202 2.5508 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0415 2.4796 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 2.1785 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8614 -0.8460 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3424 0.6676 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0771 2.2261 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5561 -0.6380 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7054 0.6212 2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5403 2.3692 2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9412 1.6101 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4499 -1.9981 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2741 -1.4144 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5674 -1.3356 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7599 -0.4124 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3029 0.4383 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0766 1.5753 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4136 1.9452 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3682 0.5344 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0756 3.4167 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 74 1 0 0 0 0 2 24 1 0 0 0 0 2 35 1 0 0 0 0 3 29 2 0 0 0 0 4 35 1 0 0 0 0 4 41 1 0 0 0 0 5 38 1 0 0 0 0 5 40 1 0 0 0 0 6 37 1 0 0 0 0 6 88 1 0 0 0 0 7 36 2 0 0 0 0 8 39 1 0 0 0 0 8 95 1 0 0 0 0 9 42 1 0 0 0 0 9 96 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 15 20 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 23 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 18 28 1 0 0 0 0 19 24 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 29 1 0 0 0 0 25 32 1 0 0 0 0 25 59 1 0 0 0 0 26 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 75 1 0 0 0 0 33 36 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 37 1 0 0 0 0 35 81 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 82 1 0 0 0 0 38 40 1 0 0 0 0 38 83 1 0 0 0 0 39 42 1 0 0 0 0 39 84 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 0 0 0 0 41 42 1 0 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0 42 87 1 0 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one

4.2 InChl

InChI=1S/C35H52O9/c1-17(12-18(36)28-31(4,5)44-28)25-19(37)13-32(6)22-9-8-21-30(2,3)24(43-29-27(41)26(40)20(38)15-42-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-41H,8,10-16H2,1-7H3/t17-,20+,21+,23+,24+,25+,26+,27-,28+,29+,32+,33-,34-,35+/m1/s1

4.3 InChlKey

PYBFXJMIKJNNAJ-GZYHAVPISA-N

4.4 Canonical SMILES

CC(CC(=O)C1C(O1)(C)C)C2C(=O)CC3(C2(CC(C45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)O)C)C

4.5 lsomeric SMILES

C[C@H](CC(=O)[C@H]1C(O1)(C)C)[C@H]2C(=O)C[C@@]3([C@@]2(C[C@@H]([C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 50 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.96228 -0.493222 0 0
M  V30 2 C -5.9623 -1.476 0 0
M  V30 3 C -6.81342 -1.96738 0 0
M  V30 4 C -7.66452 -1.47597 0 0
M  V30 5 O -7.6645 -0.493192 0 0
M  V30 6 C -8.51564 -1.96735 0 0
M  V30 7 C -9.00705 -2.81845 0 0
M  V30 8 O -9.49842 -1.96733 0 0
M  V30 9 C -9.49845 -3.66956 0 0
M  V30 10 C -8.51567 -3.66957 0 0
M  V30 11 C -5.11119 -1.96741 0 0
M  V30 12 C -5.11063 -2.95019 0 0
M  V30 13 O -5.98094 -3.45298 0 0
M  V30 14 C -4.25917 -3.4418 0 0
M  V30 15 C -3.40773 -1.96711 0 0
M  V30 16 C -4.25919 -1.4755 0 0
M  V30 17 C -4.25915 -0.491688 0 0
M  V30 18 C -3.40714 0.000218221 0 0
M  V30 19 C -2.55569 -0.49139 0 0
M  V30 20 C -2.55572 -1.4752 0 0
M  V30 21 C -1.70375 -1.96711 0 0
M  V30 22 C -0.851743 -1.4752 0 0
M  V30 23 C -0.851709 -0.49139 0 0
M  V30 24 C -1.70368 0.000516346 0 0
M  V30 25 C -2.55569 0.492423 0 0
M  V30 26 C -1.70394 0.983813 0 0
M  V30 27 C -0.852236 1.4752 0 0
M  V30 28 C -0.000263494 0.983297 0 0
M  V30 29 C -0 -0 0 0
M  V30 30 C 0.870437 -0.502567 0 0
M  V30 31 C 0.870598 0.502288 0 0
M  V30 32 O 0.851445 1.47469 0 0
M  V30 33 C 1.58198 0.816511 0 0
M  V30 34 C 2.51724 1.12008 0 0
M  V30 35 C 3.24777 0.461908 0 0
M  V30 36 C 3.04304 -0.499839 0 0
M  V30 37 C 2.10778 -0.803411 0 0
M  V30 38 O 1.37725 -0.145236 0 0
M  V30 39 O 3.77357 -1.15801 0 0
M  V30 40 O 4.18304 0.76548 0 0
M  V30 41 O 2.72197 2.08183 0 0
M  V30 42 O -3.40684 1.00022 0 0
M  V30 43 C -5.1252 -0.975486 0 0
M  V30 44 C -2.54171 -2.46712 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 11
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 1 6 8
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 7 9
M  V30 11 1 7 10
M  V30 12 1 11 16
M  V30 13 1 11 12
M  V30 14 2 12 13
M  V30 15 1 12 14
M  V30 16 1 14 15
M  V30 17 1 15 20
M  V30 18 1 15 16
M  V30 19 1 15 44
M  V30 20 1 16 17
M  V30 21 1 16 43
M  V30 22 1 17 18
M  V30 23 1 18 19
M  V30 24 1 18 42
M  V30 25 1 19 24
M  V30 26 1 19 25
M  V30 27 1 19 20
M  V30 28 2 20 21
M  V30 29 1 21 22
M  V30 30 1 22 23
M  V30 31 1 23 29
M  V30 32 1 23 24
M  V30 33 1 24 25
M  V30 34 1 24 26
M  V30 35 1 26 27
M  V30 36 1 27 28
M  V30 37 1 28 29
M  V30 38 1 28 32
M  V30 39 1 29 30
M  V30 40 1 29 31
M  V30 41 1 32 33
M  V30 42 1 33 38
M  V30 43 1 33 34
M  V30 44 1 34 35
M  V30 45 1 34 41
M  V30 46 1 35 36
M  V30 47 1 35 40
M  V30 48 1 36 37
M  V30 49 1 36 39
M  V30 50 1 37 38
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