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
3.4099 0.5425 -0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2686 2.5837 -0.4353 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9170 -1.7073 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3664 0.6159 0.2554 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1830 -0.6254 -0.2846 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7485 -0.5457 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0709 0.4551 -0.3430 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9910 1.9266 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2306 0.8425 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5635 -1.9677 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4944 2.0168 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3080 0.6781 1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6481 -0.8959 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2132 1.3085 0.1876 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3795 -1.6070 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3210 -0.8260 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9426 -2.0017 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1156 -0.7929 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9988 -0.6153 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0123 0.6037 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8149 2.0102 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5009 2.7957 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3075 0.9557 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 0.9085 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9432 -2.7920 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8520 -2.1751 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7120 2.0731 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8691 2.9502 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2225 1.5743 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2919 0.7403 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1998 -0.1859 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1745 1.4617 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9970 -1.5142 -2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1754 -2.6261 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4691 -1.4934 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0875 -0.0479 1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 -0.8786 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9764 -1.7835 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 -2.9462 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7517 3.1767 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 14 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 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 19 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 13 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 21 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 17 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 32 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
(1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-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/h5,10-11,13,17H,4,6-8H2,1-3H3/t10-,11+,13+,15-/m0/s1
4.3 InChlKey
SNBMCLVOVBJJOU-MDHDOXDCSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CC=C3C2C(OC3=O)O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CC=C3[C@@H]2[C@@H](OC3=O)O)(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
