3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
1.2690 -1.8742 0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1228 0.8479 -0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6905 -1.3619 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2575 0.9803 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1979 -0.4423 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9168 0.1096 1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9090 0.0369 -1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4140 -0.1881 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4061 -0.2617 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2755 -0.0191 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0601 0.2285 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2774 -0.9929 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6068 1.3476 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5885 -0.5633 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9123 0.7741 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9428 1.7558 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7442 -0.3771 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4692 -0.3180 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7924 1.1974 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7809 1.1193 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4558 -0.4414 -2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6104 -1.2534 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8855 0.3607 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8723 0.2392 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6018 -1.3344 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0696 -2.0566 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1989 -2.1511 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1651 2.1123 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2022 2.8083 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3685 -0.5228 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3613 -0.5321 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 27 1 0 0 0 0
2 11 2 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 11 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 12 2 0 0 0 0
10 13 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 16 2 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexan-1-one
4.2 InChl
InChI=1S/C13H14O4/c14-10-3-5-13(15,6-4-10)9-1-2-11-12(7-9)17-8-16-11/h1-2,7,15H,3-6,8H2
4.3 InChlKey
ISBCBGZLNXQEEF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1=O)(C2=CC3=C(C=C2)OCO3)O
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
