3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 1 0 0 0 0 0999 V2000
-1.8931 1.1429 1.1101 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4508 1.0799 -0.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5532 -0.7631 2.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8755 -1.1461 -0.8719 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4998 -0.8755 -0.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4545 -0.0890 -0.9619 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8149 1.3982 -1.0540 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8871 -0.7171 -0.8373 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0990 1.6201 -0.2432 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2522 0.7973 -0.8520 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8991 -0.1231 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9971 -2.3272 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 2.1634 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6384 -0.1980 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4095 1.1007 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4457 -2.4502 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4476 -1.4056 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9851 -1.6137 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7255 1.4303 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7559 -1.6983 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7995 0.6289 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8589 -0.7513 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8878 2.7964 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3804 -0.5034 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0042 1.6802 -2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7589 -1.0242 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3598 2.6816 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4245 1.1089 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0356 -2.7876 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6499 -2.9258 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1670 2.8209 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8327 2.7800 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8096 -3.4587 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4050 -2.3953 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1433 -1.4283 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7378 -2.6721 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9340 -1.4436 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6147 2.0359 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0873 -2.7116 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7722 0.9997 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7131 3.5849 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8939 2.9504 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1846 2.9288 1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 38 1 0 0 0 0
3 14 2 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 18 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
10 28 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 20 2 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(11S,12S,13S,16R,17R)-17-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
4.2 InChl
InChI=1S/C19H20O4/c1-8-5-11(20)6-10-3-4-19-9(2)16(21)17(23-18(19)22)13-7-12(8)14(10)15(13)19/h5-6,9,13,15-17,21H,3-4,7H2,1-2H3/t9-,13-,15-,16+,17-,19?/m0/s1
4.3 InChlKey
XGXBIRLBBHSIBS-NFANDLEKSA-N
4.4 Canonical SMILES
CC1C(C2C3CC4=C5C3C1(CCC5=CC(=O)C=C4C)C(=O)O2)O
4.5 lsomeric SMILES
C[C@H]1[C@H]([C@@H]2[C@H]3CC4=C5[C@H]3C1(CCC5=CC(=O)C=C4C)C(=O)O2)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
