3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 93 0 1 0 0 0 0 0999 V2000
7.3830 1.4693 0.3909 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9199 0.5066 2.5270 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5543 0.1217 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1751 -2.5707 0.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9045 -1.8381 -1.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9085 0.9144 0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3550 2.3749 -0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9451 1.9117 1.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0271 -0.8969 0.2261 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8078 0.0273 -0.7329 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3334 -0.3816 -1.0333 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3899 -0.0908 0.6538 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9495 -1.2445 0.1433 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8051 -1.2907 1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1271 0.4131 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2603 -0.8274 1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 -1.2714 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 0.6959 -0.5571 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0126 0.3823 -1.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3023 -1.0085 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1131 0.9646 -1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4280 -0.3369 0.2761 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7814 -0.6044 1.6537 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3744 -2.2278 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1291 0.1489 0.0649 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4712 0.6246 -1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4526 -1.1398 -2.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6258 0.8345 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0284 1.1846 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9168 2.1623 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9193 0.0679 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4176 2.5243 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1553 -2.2588 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0055 -1.8241 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1803 1.5340 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4547 -1.6544 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5823 3.9461 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9976 2.5236 -1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2817 -3.8657 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8937 0.9738 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6510 -2.2891 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3549 -0.9368 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 -2.3834 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3267 0.2557 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7223 -1.2905 2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9902 0.6051 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0339 -0.4241 -2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4150 1.2752 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8767 -1.0779 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3065 -2.0273 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8601 1.6373 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7943 1.4843 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3029 -1.4257 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0503 -2.0863 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8390 -2.9630 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5247 -2.7196 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8262 0.7520 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0233 0.9836 -2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8722 -2.0646 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1170 -0.5263 -3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4752 -1.4082 -2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9729 0.3192 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0372 1.8454 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3052 0.9881 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8947 1.6208 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6127 1.9830 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5013 2.3798 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3888 2.8316 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4220 -0.5504 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4389 -0.1540 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1981 -1.8602 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6011 -3.2035 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1939 -2.5050 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 -1.9976 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8050 -1.1194 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5175 -2.7781 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2597 1.7238 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9202 1.7099 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5258 0.2643 3.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0500 4.6829 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1862 4.0135 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6377 4.2391 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4527 3.2230 -2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0497 2.8312 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9524 1.5389 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8764 -4.4996 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7892 -3.7940 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2892 -4.3114 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5821 1.5921 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
2 23 1 0 0 0 0
2 79 1 0 0 0 0
3 25 1 0 0 0 0
4 36 1 0 0 0 0
4 39 1 0 0 0 0
5 36 2 0 0 0 0
6 89 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 26 2 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 25 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 30 1 0 0 0 0
18 46 1 0 0 0 0
19 26 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 28 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 31 1 0 0 0 0
22 36 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 28 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 32 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 35 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 35 1 0 0 0 0
32 37 1 0 0 0 0
32 38 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
38 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
4. 国际命名与标识
4.1 IUPAC Name
methyl (4aR,5R,6aR,6aS,6bR,8aS,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
4.2 InChl
InChI=1S/C31H50O7S/c1-26(2)15-16-31(25(33)37-8)20(17-26)19-9-10-22-28(5)13-12-24(38-39(34,35)36)27(3,4)21(28)11-14-29(22,6)30(19,7)18-23(31)32/h9,20-24,32H,10-18H2,1-8H3,(H,34,35,36)/t20-,21+,22+,23+,24-,28-,29+,30+,31+/m0/s1
4.3 InChlKey
DRMDOJVUUOLWME-VVPVFMNNSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](C([C@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)O)C)C)(C)C)OS(=O)(=O)O
4.5 lsomeric SMILES
-
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
