3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
-4.4736 -0.3222 -0.1661 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9737 1.9162 0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4128 1.7236 0.4807 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3633 -0.8841 0.1318 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0225 3.0277 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 3.7680 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4119 2.8763 1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1163 3.1674 -1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4361 2.2797 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4927 3.0559 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0492 1.5279 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4794 0.2486 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8009 2.6325 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8581 0.0739 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1796 2.4580 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7082 1.1785 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1347 -2.2119 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9942 -3.2048 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1456 0.9964 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6358 -3.5516 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4001 -3.7790 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6833 -4.4726 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4478 -4.6998 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0894 -5.0466 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8651 -0.6309 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0243 -2.1269 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4461 3.6181 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3651 4.8126 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1169 3.7979 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3580 2.2527 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7674 3.8644 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7831 2.1747 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1851 3.7896 -2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1966 1.2298 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4260 2.2871 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8894 4.0612 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1868 2.5635 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0280 0.9338 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4566 3.6520 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2713 -0.9198 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3583 -0.7462 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8251 3.3314 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6737 -2.3081 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8409 -2.4780 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3304 -3.1098 -2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9098 -3.5155 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1833 -4.7423 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7644 -5.1463 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9053 -5.7633 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2689 -0.1137 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3996 -0.2982 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4782 -2.4761 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6067 -2.6575 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0781 -2.3989 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 19 2 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 38 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
4 41 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 39 1 0 0 0 0
14 16 2 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate
4.2 InChl
InChI=1S/C22H28N2O2/c1-2-26-22(25)18-13-14-20(24-19-11-7-4-8-12-19)21(15-18)23-16-17-9-5-3-6-10-17/h3,5-6,9-10,13-15,19,23-24H,2,4,7-8,11-12,16H2,1H3
4.3 InChlKey
VHQAJFNLPQULSV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC(=C(C=C1)NC2CCCCC2)NCC3=CC=CC=C3
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
