3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-2.7188 -1.0284 -2.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7972 2.2425 0.9668 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9579 -0.3479 1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8954 -0.8206 2.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3518 -0.9762 -0.1004 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8224 0.4297 -0.5832 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6798 0.7926 -0.1993 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5947 -0.4393 -0.5186 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8433 -0.9296 1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 -2.0788 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0921 -0.0547 1.2378 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6960 -1.3782 -0.7993 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8420 1.5671 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0827 -1.7253 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1322 -0.1956 -0.3290 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1373 2.0027 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6512 1.3952 0.9988 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7444 -0.6526 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8116 1.2407 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5292 1.2637 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5676 1.9204 -1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9210 -1.1430 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6130 -0.4940 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0505 -0.5905 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7851 0.3545 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4608 -0.6125 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1137 -1.9334 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1266 -0.5299 2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2503 -2.2967 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6324 -3.0137 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7355 -0.1374 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 -2.4582 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 2.5550 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5455 1.6186 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0122 -1.6437 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7473 -2.5679 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0314 2.9391 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4792 2.1199 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0520 1.7204 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8081 1.6286 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 0.4374 1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1266 2.0596 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5421 1.3072 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5751 1.8754 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9184 2.9297 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5697 1.3599 -2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6011 -1.0271 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7820 -2.1933 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0003 -0.9517 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0199 -1.5356 -2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4530 -1.0651 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7402 -0.0651 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4844 3.1520 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2897 -0.5363 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 50 1 0 0 0 0
2 17 1 0 0 0 0
2 53 1 0 0 0 0
3 23 1 0 0 0 0
3 54 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 31 1 0 0 0 0
12 18 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 21 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 24 2 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 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
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5R,9S,10S,12R,13R,15R)-12,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C20H30O4/c1-11-12-10-20(16(11)22)8-5-14-18(2,15(20)9-13(12)21)6-4-7-19(14,3)17(23)24/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13-,14+,15+,16-,18-,19-,20-/m1/s1
4.3 InChlKey
KWNUDBJXLCXXHR-AHVAONJISA-N
4.4 Canonical SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2C[C@H]([C@H](C3)C(=C)[C@H]4O)O)(C)C(=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
