CAS号:96553-02-5-丝石竹皂苷元-3-O-β-D-葡萄糖醛酸苷

1. 主信息

英文名:	gypsogenin-3-O-glucuronide
中文名:	丝石竹皂苷元-3-O-β-D-葡萄糖醛酸苷
CAS编号:	96553-02-5
化学分子式：	C₃₇H₅₆O₁₀
化学分子量：	660.8 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)OC)O)O)O)C)C)C2C1)C)C(=O)O)C
来源：	木鳖子
结构类型：	三萜类
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	20mg	HPLC≥98%	576	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 103108 0 1 0 0 0 0 0999 V2000 4.4598 1.3698 0.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5733 2.1266 -0.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1919 3.2791 -2.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2465 1.5281 1.5371 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -0.8058 0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.3723 -0.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1179 0.4683 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3558 -2.1388 -1.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4695 -3.9729 -0.5485 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 -3.2214 1.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 1.3529 -0.1518 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2695 0.5034 0.7363 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1395 1.1578 1.0957 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4399 0.3556 -0.6912 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7662 1.6690 -0.2493 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4882 2.0130 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0881 -0.3775 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 2.6821 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 2.1086 -0.1801 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5265 -0.8990 0.4091 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0102 -0.1260 1.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4870 1.1540 -1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 0.0451 1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4670 0.0442 -0.3781 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8912 2.5123 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8349 0.4506 -1.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4107 -0.5772 1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1043 0.9681 0.4577 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0347 2.2698 2.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 0.4523 1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 -0.7544 -1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5534 -2.3565 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8633 -0.5822 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9695 -2.9545 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8327 -2.0170 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 3.4725 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 2.2349 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7272 1.2947 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6106 -3.1816 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8672 -4.3235 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 0.5555 -0.0934 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7798 1.0515 0.1732 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8163 0.1445 -0.4907 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0832 -1.6729 -0.4254 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5475 -1.3288 -0.1824 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7534 -3.0245 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2494 -5.3219 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9856 -0.3503 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 0.7902 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 1.2741 -2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 2.7532 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 3.5638 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 3.0567 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9142 -0.9463 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 -0.9959 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 0.5692 2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7057 2.1226 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 1.3867 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 -0.2673 2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 -0.8455 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 2.1582 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 3.1322 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 3.2092 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7026 -0.4256 -2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4961 1.1260 -2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9002 -1.0987 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 0.1164 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9529 2.3829 2.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 2.0649 2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 3.2552 1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 -0.4155 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6912 1.1974 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6717 -1.3257 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2547 -1.4831 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 -0.3514 -2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9542 -2.9901 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0671 -2.4166 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4516 0.0185 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4318 -0.5605 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8608 -2.3973 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4557 -2.0120 -2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8719 4.2548 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 3.4478 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 3.8082 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 1.3233 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0030 -3.8641 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7246 -2.2558 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6071 -3.6269 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4189 -4.2292 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8560 -4.7794 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2478 -5.0186 -0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1135 0.6586 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7541 2.9429 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9656 1.1234 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8482 0.3173 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 -1.6553 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8374 -1.5567 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7295 2.3312 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1161 0.3454 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1028 -1.9542 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8771 -5.9767 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 -5.5998 -0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5348 -5.4400 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 41 1 0 0 0 0 2 38 1 0 0 0 0 2 93 1 0 0 0 0 3 37 2 0 0 0 0 4 38 2 0 0 0 0 5 41 1 0 0 0 0 5 44 1 0 0 0 0 6 42 1 0 0 0 0 6 98 1 0 0 0 0 7 43 1 0 0 0 0 7 99 1 0 0 0 0 8 45 1 0 0 0 0 8100 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 46 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 48 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 27 2 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 28 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 20 32 1 0 0 0 0 20 54 1 0 0 0 0 21 27 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 26 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 30 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 33 1 0 0 0 0 24 38 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 28 30 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 34 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 35 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 34 40 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 41 42 1 0 0 0 0 41 92 1 0 0 0 0 42 43 1 0 0 0 0 42 94 1 0 0 0 0 43 45 1 0 0 0 0 43 95 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 96 1 0 0 0 0 45 97 1 0 0 0 0 47101 1 0 0 0 0 47102 1 0 0 0 0 47103 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

4.2 InChl

InChI=1S/C37H56O10/c1-32(2)14-16-37(31(43)44)17-15-35(5)20(21(37)18-32)8-9-23-33(3)12-11-24(34(4,19-38)22(33)10-13-36(23,35)6)46-30-27(41)25(39)26(40)28(47-30)29(42)45-7/h8,19,21-28,30,39-41H,9-18H2,1-7H3,(H,43,44)/t21-,22+,23+,24-,25-,26-,27+,28-,30+,33-,34-,35+,36+,37-/m0/s1

4.3 InChlKey

LHZZULHOQSQSJN-UPGAAKEKSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)OC)O)O)O)C)C)C2C1)C)C(=O)O)C

4.5 lsomeric SMILES

C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 52 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.10362 0.457135 0 0
M  V30 2 C 0.849685 -0.490566 0 0
M  V30 3 C 0.849685 -1.4717 0 0
M  V30 4 C -3.26783e-16 -1.96226 0 0
M  V30 5 C -0.849685 -1.4717 0 0
M  V30 6 C -1.69937 -1.96226 0 0
M  V30 7 C -2.54906 -1.4717 0 0
M  V30 8 C -2.54906 -0.490566 0 0
M  V30 9 C -1.69937 -4.3571e-16 0 0
M  V30 10 C -1.69937 0.981132 0 0
M  V30 11 C -2.54906 1.4717 0 0
M  V30 12 C -3.39874 0.981132 0 0
M  V30 13 C -3.39874 -1.08928e-15 0 0
M  V30 14 C -4.24843 -0.490566 0 0
M  V30 15 C -5.09811 -1.9607e-15 0 0
M  V30 16 C -5.09811 0.981132 0 0
M  V30 17 C -4.24843 1.4717 0 0
M  V30 18 C -4.24843 2.45283 0 0
M  V30 19 C -5.09811 2.9434 0 0
M  V30 20 C -5.9478 2.45283 0 0
M  V30 21 C -5.9478 1.4717 0 0
M  V30 22 C -6.92893 1.4717 0 0
M  V30 23 C -6.43836 0.622013 0 0
M  V30 24 O -7.4195 0.622013 0 0
M  V30 25 O -6.79748 2.9434 0 0
M  V30 26 C -7.64717 2.45283 0 0
M  V30 27 C -7.64717 1.4717 0 0
M  V30 28 C -8.49685 0.981132 0 0
M  V30 29 C -9.34654 1.4717 0 0
M  V30 30 C -9.34654 2.45283 0 0
M  V30 31 O -8.49685 2.9434 0 0
M  V30 32 C -10.1962 2.9434 0 0
M  V30 33 O -10.1962 3.92453 0 0
M  V30 34 O -11.0459 2.45283 0 0
M  V30 35 C -11.8956 2.9434 0 0
M  V30 36 O -10.1962 0.981132 0 0
M  V30 37 O -8.49685 -2.61426e-15 0 0
M  V30 38 O -6.79748 0.981132 0 0
M  V30 39 C -3.39874 1.96226 0 0
M  V30 40 C -3.39874 -1.96226 0 0
M  V30 41 C -0.849685 -0.490566 0 0
M  V30 42 C 0 -0 0 0
M  V30 43 C -3.39874 -0.981132 0 0
M  V30 44 C -0.849685 -2.45283 0 0
M  V30 45 O -1.69937 -2.9434 0 0
M  V30 46 O 8.7142e-16 -2.9434 0 0
M  V30 47 C 1.62807 -1.08784 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 42
M  V30 3 1 2 3
M  V30 4 1 2 47
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 41
M  V30 8 1 5 6
M  V30 9 1 5 44
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 8 43
M  V30 15 2 9 10
M  V30 16 1 9 41
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 17
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 13 40
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 16 21
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 39
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 20 25
M  V30 33 1 21 22
M  V30 34 1 21 23
M  V30 35 2 23 24
M  V30 36 1 25 26
M  V30 37 1 26 31
M  V30 38 1 26 27
M  V30 39 1 27 28
M  V30 40 1 27 38
M  V30 41 1 28 29
M  V30 42 1 28 37
M  V30 43 1 29 30
M  V30 44 1 29 36
M  V30 45 1 30 31
M  V30 46 1 30 32
M  V30 47 2 32 33
M  V30 48 1 32 34
M  V30 49 1 34 35
M  V30 50 1 41 42
M  V30 51 2 44 45
M  V30 52 1 44 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