3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
1.8329 -2.4282 -0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 1.4627 0.0086 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4566 0.0146 -0.0588 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9138 0.1378 0.4275 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1183 2.2226 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3695 1.5269 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3413 1.6383 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3687 -1.0083 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3303 1.9917 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7909 -0.9675 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.9482 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6601 -1.3310 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7666 -0.3313 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4605 -1.8001 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9687 -1.2017 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 -0.8747 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 -0.2882 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9257 0.1403 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1137 2.1309 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1134 3.2922 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7670 2.0937 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1611 1.5092 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5653 2.7124 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 1.3233 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1878 -1.9503 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5918 -0.7038 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5533 1.9094 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6067 3.0524 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1450 1.4622 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4684 1.5921 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0839 -2.5892 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7128 -2.2812 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1045 -1.1745 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 -2.0090 -1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4941 -0.5964 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0692 -1.3294 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8800 -0.0940 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4384 -1.6362 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
13 16 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 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
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one
4.2 InChl
InChI=1S/C15H22O/c1-10(2)12-6-8-15(4)7-5-11(3)14(16)9-13(12)15/h5,12-13H,1,6-9H2,2-4H3/t12-,13-,15-/m0/s1
4.3 InChlKey
APMZPJSZMOWSFA-YDHLFZDLSA-N
4.4 Canonical SMILES
CC1=CCC2(CCC(C2CC1=O)C(=C)C)C
4.5 lsomeric SMILES
CC1=CC[C@]2(CC[C@H]([C@@H]2CC1=O)C(=C)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
