3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-5.3780 1.6718 -1.5882 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4838 3.0039 0.7912 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8326 -2.7688 0.7406 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6600 -1.4175 2.1531 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6215 -1.0644 -0.0050 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3678 0.2636 0.4111 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9272 0.1543 0.7331 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8422 -0.6667 -0.6243 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5945 -0.5865 -0.4857 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4776 -1.8440 -1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9616 -1.9782 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5829 0.3108 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 -0.5527 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1048 0.4666 0.2189 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5520 1.0472 1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5213 1.5949 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 -1.9432 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8946 -0.8092 -0.1912 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4304 -2.0014 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1565 -1.6636 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6614 0.9197 -0.4010 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2049 -0.5366 2.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0544 1.6416 0.8048 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9254 1.0490 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7008 0.0366 -2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5235 1.6733 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3049 -0.4608 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0143 2.0545 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8473 -1.4433 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6469 -1.0836 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8724 0.8076 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0960 -1.6710 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5379 2.7298 -1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1428 3.0664 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3469 0.8992 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2825 -0.0126 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0625 -2.8459 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4471 -1.3452 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4398 -2.5005 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0919 -2.6258 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4277 0.7378 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7057 0.6581 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8851 2.0914 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1404 2.2128 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1694 2.0979 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 -2.5753 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7448 -2.5529 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2813 -1.6013 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0721 -2.9918 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3566 -2.2001 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6629 -2.6237 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1746 -1.1647 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7544 0.9390 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3340 -1.6166 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1112 -0.1665 2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4158 -0.3606 2.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 1.2081 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4904 1.7206 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 -0.6492 -2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6539 0.4077 -2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0354 0.9030 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3635 1.4295 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8852 2.5425 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2556 -0.3039 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0263 -1.2735 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4669 -2.4693 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7294 -1.0713 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9284 -1.4968 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0985 -0.6204 -2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5239 -2.1683 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7128 -0.8742 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9307 0.6548 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9058 0.9563 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4161 1.7287 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9348 3.6081 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5084 2.0439 -2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5749 3.0629 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5855 3.9854 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1901 3.3439 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7559 2.6561 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1058 3.4380 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9745 -3.3397 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 74 1 0 0 0 0
2 23 1 0 0 0 0
2 81 1 0 0 0 0
3 32 1 0 0 0 0
3 82 1 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 24 2 0 0 0 0
13 21 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
14 41 1 0 0 0 0
15 24 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 23 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
18 32 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 31 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 31 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
33 75 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
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23+,27-,28+,29+,30-/m0/s1
4.3 InChlKey
MDZKJHQSJHYOHJ-HFYZCPLSSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H](C3(C)C)O)O)C
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
