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
-2.1671 -0.6168 1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3119 -0.1630 -1.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1334 2.4818 0.9112 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0815 -2.0863 -1.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1161 -0.5023 0.6496 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9190 0.3733 -0.3916 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4555 0.0476 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4272 -0.2643 0.4360 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4922 -1.9951 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6707 -1.4864 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5714 1.8878 -0.2481 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9966 -2.2434 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 1.1313 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4355 -0.1173 2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 2.1144 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 0.6488 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9262 0.6149 -1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2464 -0.9585 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1958 1.1333 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4801 0.0771 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1314 -2.3699 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0116 -2.6068 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7425 -1.7229 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 -1.8743 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9779 2.4205 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4331 -1.9710 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1814 -3.3167 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0213 0.8578 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4991 -0.0953 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0033 -0.8441 2.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2716 3.0684 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3849 1.7419 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4504 0.3747 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2257 0.2955 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9115 1.7095 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2922 0.2601 -2.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9534 0.3029 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9020 1.2104 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4213 1.8939 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0215 -1.5631 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8955 3.4248 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 40 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 11 1 0 0 0 0
3 41 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 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 20 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 28 1 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
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,5aS,9aS,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
4.2 InChl
InChI=1S/C15H22O4/c1-13(2)5-4-6-14(3)11(13)10(16)7-9-8-19-12(17)15(9,14)18/h7,10-11,16,18H,4-6,8H2,1-3H3/t10-,11+,14+,15-/m1/s1
4.3 InChlKey
ITJIJDWFGMAIKB-FDRIWYBQSA-N
4.4 Canonical SMILES
C[C@]12CCCC([C@@H]1[C@@H](C=C3[C@]2(C(=O)OC3)O)O)(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
