3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
4.4006 -1.0994 -0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4301 1.3836 -1.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0252 1.0751 0.8900 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9168 1.4837 1.6541 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3027 0.5422 -0.2705 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5971 -0.8514 -0.4056 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9379 -0.9116 0.0057 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6827 0.3043 -0.6462 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7749 0.8097 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9200 -0.1913 1.2956 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6714 0.5129 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4289 1.6724 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 0.0675 0.0056 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4619 -1.9954 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0035 1.6449 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3245 -1.6044 1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2383 0.3155 -0.4506 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5496 -2.2402 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1257 -0.9465 1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8238 -1.1146 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9589 -2.1175 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7913 1.1542 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8972 1.0838 -1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6730 1.0222 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 -1.0452 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5289 0.1751 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0183 0.6698 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1448 1.8369 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5163 0.0026 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -0.1474 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8986 1.5184 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 1.6052 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8740 2.6484 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 -2.3455 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8604 -2.8742 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9474 1.8414 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 2.4798 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7207 -1.6678 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 -2.3421 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5640 -3.0080 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 -2.6559 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 -0.0092 2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1597 -1.1580 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5323 -1.7401 2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8345 -1.1353 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9482 -1.4609 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4393 -3.1031 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8904 -1.8231 -2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5534 0.8201 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3611 2.0958 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9922 1.0440 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6208 2.1438 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5973 0.6643 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8425 -0.8805 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1053 2.0679 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3276 1.5298 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 54 1 0 0 0 0
2 22 1 0 0 0 0
2 55 1 0 0 0 0
3 24 1 0 0 0 0
3 56 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20-/m1/s1
4.3 InChlKey
MRBLTWPEPGRXQN-WMUQSPHGSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)C(=O)O
4.5 lsomeric SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)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
