3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-0.4355 1.0367 1.5613 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1847 -1.0459 0.7521 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1623 2.3099 -0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4968 -1.0770 1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5446 -0.4880 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0023 -0.1071 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7054 0.0228 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 1.0106 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2213 -1.3075 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8273 0.8711 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5476 -1.3813 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9362 0.8538 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1947 -0.7603 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8007 1.4182 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7872 -1.5379 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4814 -0.4204 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 0.6024 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7288 -2.1235 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4697 -0.5424 2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0511 -1.8245 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0025 -2.3700 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3051 1.5170 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0564 -2.2752 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4883 1.7160 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2156 -2.5292 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 -1.3953 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0269 2.4792 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4474 -0.5425 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2422 1.0284 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2565 2.4530 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6800 3.1069 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
3 8 1 0 0 0 0
3 30 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
8 12 2 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
10 14 2 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 16 2 0 0 0 0
15 25 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-N-benzylbenzamide
4.2 InChl
InChI=1S/C14H14N2O/c15-13-9-5-4-8-12(13)14(17)16-10-11-6-2-1-3-7-11/h1-9H,10,15H2,(H,16,17)
4.3 InChlKey
ANVAEYULLAJMQX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CNC(=O)C2=CC=CC=C2N
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
