3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
2.6357 2.1070 0.9776 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 -1.3252 1.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2282 -1.5894 -1.5123 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3096 0.3967 -1.3903 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7192 0.7532 0.0422 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8228 0.5818 0.3973 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4254 -0.8180 0.0383 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4948 -0.5036 0.5911 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5317 -1.9913 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9084 -0.9051 -1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7361 1.7598 -0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9229 -1.8128 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0526 -0.3960 0.5455 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1132 0.0341 -1.4414 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2691 2.0071 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6040 1.4788 -1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7899 -0.9305 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9324 0.9732 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5097 0.9090 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7885 2.1545 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8391 -0.4182 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7255 -1.5698 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6027 -0.4554 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1473 -0.4398 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8543 0.6222 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2611 -0.5402 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5586 -2.1257 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9186 -2.9297 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1583 -0.6234 -2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2265 -1.9274 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1551 2.6669 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9637 -1.8431 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4740 -2.6836 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7081 -0.1046 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8307 2.9269 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9709 1.9607 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4629 2.1618 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0113 1.6941 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7742 0.0693 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9373 1.3204 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 1.7461 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3320 0.8258 2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5914 1.0560 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1141 2.4113 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0826 3.0058 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3496 -1.6520 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8115 -1.4234 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5742 -2.5379 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1215 2.9044 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8582 -0.0727 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5392 -0.8192 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 -1.6182 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 49 1 0 0 0 0
2 17 2 0 0 0 0
3 23 1 0 0 0 0
3 52 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 13 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 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
14 34 1 0 0 0 0
15 20 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5R,9R,10S,11S,13S)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C20H28O4/c1-11-12-9-13(21)15-18(2)6-4-7-19(3,17(23)24)14(18)5-8-20(15,10-12)16(11)22/h12-15,21H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,18-,19-,20-/m1/s1
4.3 InChlKey
NSFLYGNWNATSHL-UKFLMKJWSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC34C2C(CC(C3)C(=C)C4=O)O)(C)C(=O)O
4.5 lsomeric SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)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
