3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-5.7170 -0.5859 0.9754 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1012 -1.6033 -0.2697 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2308 -0.0174 -0.1946 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0487 0.6882 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7373 0.3808 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9412 0.2963 -1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0097 0.7836 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0952 1.0771 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3094 0.9760 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1263 0.6394 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0235 -1.4158 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5828 -0.5991 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7903 1.8505 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1989 -2.2775 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 3.1024 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5077 -3.4074 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0117 1.7204 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9792 -1.9457 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7998 4.2244 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 -4.2056 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6272 2.8422 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0681 -2.7438 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0212 4.0942 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 -3.8739 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9201 1.7719 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1051 0.7179 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8893 -0.6941 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1350 -0.7762 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4846 0.5871 -2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8573 1.4821 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9285 2.1607 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5789 0.7876 2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9426 0.6117 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1701 2.0517 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6348 0.9121 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9361 -0.0347 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1477 -1.5222 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8238 -1.8728 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1076 -1.4815 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2518 3.2343 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9066 -3.6781 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4969 0.7523 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7549 -1.0865 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3322 5.2005 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8367 -5.0859 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5787 2.7411 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6729 -2.4885 2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 4.9680 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2240 -4.4961 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 39 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
5 8 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
17 42 1 0 0 0 0
18 22 2 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
19 44 1 0 0 0 0
20 24 2 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(dibenzylamino)cyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C21H25NO2/c23-21(24)19-11-13-20(14-12-19)22(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,23,24)
4.3 InChlKey
BQCQUSWZXHRQBW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1C(=O)O)N(CC2=CC=CC=C2)CC3=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
