3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
2.2183 0.5240 -0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7524 -0.3538 1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7481 -0.8593 -0.6233 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6131 0.3943 -1.0201 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2700 -0.5414 0.5525 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0918 0.7706 0.3912 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8784 0.7257 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6903 1.5809 -1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6819 -2.0443 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3086 1.9366 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6629 -0.5880 0.1633 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1857 -1.7596 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7789 -1.6824 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0065 -1.3221 -1.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6762 -1.4623 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1884 -0.4474 -0.0518 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5476 1.3468 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5757 1.4698 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8364 1.6590 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6218 -1.1877 -1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3951 0.2940 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7081 1.5463 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0681 0.1294 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3432 -0.4034 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 2.4724 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1311 1.3595 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1114 -2.8878 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1646 -2.4301 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2191 2.5058 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0244 2.6505 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1024 -0.9523 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0742 -2.5614 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8506 -2.2078 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3878 -2.5722 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3690 -1.3862 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7923 -0.6266 -2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6829 -1.4088 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4594 -2.3110 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8844 -1.1265 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2393 -2.4031 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1522 0.6723 2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6841 1.6185 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1541 2.2484 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8522 0.9505 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2121 2.4838 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4803 1.5980 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1117 1.2177 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7651 1.8433 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3861 2.6368 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2322 -1.1928 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 -1.7976 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4734 -1.8534 -1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8985 -0.4853 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0803 -0.2415 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 2.0082 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1000 2.1373 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 50 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 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 13 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 13 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 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 2 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4aS,6aS,8R,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
4.2 InChl
InChI=1S/C20H34O2/c1-7-18(4)11-8-15-19(5)12-10-16(21)17(2,3)14(19)9-13-20(15,6)22-18/h7,14-16,21H,1,8-13H2,2-6H3/t14-,15-,16-,18+,19+,20+/m1/s1
4.3 InChlKey
JJZSRKRSWWPWCJ-LFMXGZDGSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@@H]2[C@]3(CC[C@H](C([C@H]3CC[C@@]2(O1)C)(C)C)O)C)C=C
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
