3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-3.9124 -2.1702 -0.9691 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3893 -0.9119 -0.3876 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6936 0.8600 -1.6415 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4837 0.8172 -0.5554 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5862 -0.7787 -0.1069 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2641 0.5917 0.2499 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9495 -0.5790 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4732 1.6147 -1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8097 0.6740 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9007 1.7377 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7902 0.5229 0.5867 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7328 0.1199 -0.2505 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9708 1.5635 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9543 -1.8071 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0402 -0.5445 1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3424 -1.3412 0.0436 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3693 1.0225 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8471 -1.5599 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4460 -1.9004 1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0400 -1.3473 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3065 1.8754 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6555 0.2059 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1757 1.3348 1.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 0.8886 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8553 2.6217 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3563 1.1438 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7260 0.0097 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1688 1.6479 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6294 1.8566 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9252 2.6814 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7833 0.2080 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0179 2.6452 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3471 1.3699 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6110 -2.8135 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4306 -1.5406 1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5695 -0.2092 2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1049 -0.6532 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7719 -1.6575 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5225 -2.5651 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5743 -2.5656 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9612 -2.4062 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4391 -2.2218 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9449 -0.6221 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0777 -1.6856 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2593 2.6634 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7258 2.2084 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3558 1.8027 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1768 0.9232 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8479 2.0065 2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6929 -3.0933 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9558 -1.1370 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 50 1 0 0 0 0
2 22 1 0 0 0 0
2 51 1 0 0 0 0
3 22 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
7 18 2 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 23 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,5R,9R,12S,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
4.2 InChl
InChI=1S/C20H28O3/c1-12-10-20-8-5-15-18(2,6-4-7-19(15,3)17(22)23)16(20)9-14(21)13(12)11-20/h9,13-15,21H,1,4-8,10-11H2,2-3H3,(H,22,23)/t13-,14+,15+,18-,19-,20-/m1/s1
4.3 InChlKey
YKLRBAUBANVECM-SUIOEDAWSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC34C2=CC(C(C3)C(=C)C4)O)(C)C(=O)O
4.5 lsomeric SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34C2=C[C@@H]([C@H](C3)C(=C)C4)O)(C)C(=O)O
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
