3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-1.9877 -1.3475 0.5713 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1122 -0.3003 -1.5021 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1695 -2.9181 -0.7536 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1793 2.5527 -2.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8884 -0.2703 -0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8050 3.2054 -0.5535 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8123 0.5015 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2605 0.0784 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6206 2.0041 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7568 0.5299 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1195 2.4523 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5658 2.0299 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6173 -0.6057 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 -1.7363 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6904 -1.3006 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 -0.9119 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7967 -0.4301 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4655 -2.9493 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9109 -2.5133 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8329 -3.3377 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2253 0.5437 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4339 -0.5669 1.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2910 1.3806 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4997 0.2698 2.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9282 1.2437 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7381 2.3963 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5833 0.2882 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3605 -1.0106 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9083 0.5165 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1728 2.5559 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5648 2.2792 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8192 0.2803 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2291 -0.0174 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4796 2.0272 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0374 3.5422 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2229 2.5766 0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8678 2.3063 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1643 -0.5484 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2074 0.0315 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 -3.5957 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9891 -4.2854 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7234 0.6437 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1127 -1.3211 2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9952 0.1622 3.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7600 1.8574 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1192 -3.7817 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1315 3.9266 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3121 3.1501 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 19 1 0 0 0 0
3 46 1 0 0 0 0
4 26 2 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 38 1 0 0 0 0
6 26 1 0 0 0 0
6 47 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 39 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-(3-carbamoylphenyl)-4-hydroxyphenyl] N-cyclohexylcarbamate
4.2 InChl
InChI=1S/C20H22N2O4/c21-19(24)14-6-4-5-13(11-14)17-12-16(9-10-18(17)23)26-20(25)22-15-7-2-1-3-8-15/h4-6,9-12,15,23H,1-3,7-8H2,(H2,21,24)(H,22,25)
4.3 InChlKey
CMEQHOXCIGFZNJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)NC(=O)OC2=CC(=C(C=C2)O)C3=CC(=CC=C3)C(=O)N
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
