3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
3.4159 -0.5095 0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5000 1.5881 1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1993 -2.4533 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1405 0.6510 0.1174 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3394 -0.6387 -0.3220 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6985 0.5028 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7775 -1.8074 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6286 1.9032 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0452 -0.7589 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1286 -0.3136 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2921 -2.0176 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8604 2.1666 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 -1.0452 -1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6521 0.9128 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3984 0.4531 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3055 1.7153 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1190 0.8879 -0.0271 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2614 -1.2367 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8472 0.8232 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4363 -1.6253 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3087 -2.7462 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1860 2.8002 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7741 1.7881 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1240 -0.9565 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8146 -0.5680 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6446 -2.3612 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5297 -2.8234 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9395 2.7512 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2808 2.7791 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3184 -0.2152 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1913 -1.8452 -2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4993 -1.4412 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0826 1.2778 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2329 -0.4815 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4858 0.5385 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2363 2.6381 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3687 1.5523 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8016 1.8831 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6420 1.3073 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7715 1.5584 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 40 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 14 2 0 0 0 0
10 18 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5aS,9aS)-3-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one
4.2 InChl
InChI=1S/C15H22O3/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(17)18-12(9)16/h10,12,16H,4-8H2,1-3H3/t10-,12-,15-/m0/s1
4.3 InChlKey
QQRBWENXGSIZJM-WBIUFABUSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC3=C2C(=O)OC3O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CCC3=C2C(=O)O[C@@H]3O)(C)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
