3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
0.3845 -0.5641 -0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8589 -0.1825 -2.2925 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 0.9697 -1.5720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7444 -0.1428 -0.0063 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5170 0.1497 -0.8866 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5650 0.4342 1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0221 2.2296 0.4955 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1989 1.6478 -0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2481 1.9282 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0414 -1.6416 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7665 3.7345 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1861 -2.2295 -1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3005 -1.8952 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7688 -0.4049 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9464 -0.5369 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1063 0.1559 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8363 -1.3621 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2013 0.0186 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9313 -1.4995 1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1138 -0.8092 1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 0.3644 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7131 -0.1650 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4758 0.3186 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7634 -0.0949 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1440 1.7647 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3043 1.8703 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0276 2.1678 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0761 2.2874 2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1212 2.4719 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2147 -2.1666 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1298 3.9499 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6130 4.1469 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6098 4.2626 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8979 -1.6582 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5504 -3.2619 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2293 -2.2703 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1386 -1.2784 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6089 -2.9439 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1393 -1.7071 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9336 -1.9225 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1288 0.5502 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8646 -2.1464 2.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9665 -0.9169 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1012 1.3621 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 16 1 0 0 0 0
3 44 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 21 1 0 0 0 0
5 8 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxybenzoate
4.2 InChl
InChI=1S/C17H24O3/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16,18H,8-10H2,1-3H3
4.3 InChlKey
SJOXEWUZWQYCGL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)OC(=O)C2=CC=CC=C2O)C(C)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
