3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-1.8142 1.0792 1.9887 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2623 0.4827 -0.5244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1155 0.4089 -0.6240 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6617 -0.6455 0.3998 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9275 1.7302 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4045 0.6757 -0.3509 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9399 0.5137 0.4451 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4415 1.5272 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1846 -0.8061 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1607 -1.9585 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2525 -0.1161 -2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1957 -0.5769 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6439 -1.7567 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4703 0.4352 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6567 1.5330 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8001 -1.9857 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6557 -0.5405 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4963 -0.2356 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7289 2.2169 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6103 2.4385 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8331 1.2098 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6936 0.9032 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7241 1.2083 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9305 2.4960 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0368 -2.5402 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1448 -2.5798 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0491 0.6557 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2793 -0.4047 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3783 -0.9901 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2602 -2.6394 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8167 0.0738 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 -0.2272 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9128 1.4244 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6582 2.6228 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8782 -2.0717 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2578 -2.9186 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1896 -1.4908 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 16 2 0 0 0 0
10 13 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
11 29 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 30 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
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,6S,8aS)-6,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
4.2 InChl
InChI=1S/C15H20O2/c1-10-6-7-15(3)13(11(10)2)5-4-12(8-16)14(15)9-17/h4,8-10,13-14H,2,5-7H2,1,3H3/t10-,13-,14+,15-/m0/s1
4.3 InChlKey
VABRUGUZACORME-HPEDKQMDSA-N
4.4 Canonical SMILES
C[C@H]1CC[C@]2([C@H](C1=C)CC=C([C@H]2C=O)C=O)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
