3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-2.3105 1.2760 0.7011 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0228 -0.1744 -2.6166 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4029 1.9997 -1.3395 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8951 -0.2021 1.4649 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4131 -0.3139 -0.6224 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3677 1.2283 -0.2862 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6648 -1.1192 0.7108 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0600 -0.7395 -1.3037 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0948 1.6345 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6251 1.6905 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1925 1.1922 -0.1863 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9051 -0.6173 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1126 -0.2527 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 0.8841 1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 -0.5772 -1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7943 -2.6376 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1063 -0.9367 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8932 0.0458 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4317 -2.3807 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3488 1.7918 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.9698 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0254 -1.8213 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1169 1.2196 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 2.7245 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5356 2.7523 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4987 1.6177 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 -0.8795 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9707 -1.1344 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8476 1.1895 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1278 1.1144 2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4913 0.1034 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5495 -0.4420 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5066 -1.5981 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6527 -2.8990 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9352 -3.1315 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8959 -3.0712 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0479 0.7940 -2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1196 2.9070 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4386 -2.5419 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3950 -2.7845 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7364 -2.9591 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 37 1 0 0 0 0
3 11 1 0 0 0 0
3 38 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,4aR,5S,8aR,9aS)-4,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H22O4/c1-8-5-4-6-10-7-15(18)11(9(2)13(17)19-15)12(16)14(8,10)3/h8,10,12,16,18H,4-7H2,1-3H3/t8-,10+,12+,14+,15-/m0/s1
4.3 InChlKey
HOZOKRDCQVUMIA-BDUWQXIASA-N
4.4 Canonical SMILES
CC1CCCC2C1(C(C3=C(C(=O)OC3(C2)O)C)O)C
4.5 lsomeric SMILES
C[C@H]1CCC[C@H]2[C@@]1([C@@H](C3=C(C(=O)O[C@]3(C2)O)C)O)C
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
