3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-0.0808 -2.0674 0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4271 -0.0285 1.2705 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2239 1.6047 -0.4030 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5492 1.0261 -0.7999 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7734 -0.3668 1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7519 -0.0181 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7424 -0.4137 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 -0.9118 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4144 -0.9482 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3346 0.5989 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0744 -0.9432 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2710 0.5426 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6786 -0.4700 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5989 1.0772 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3385 1.2274 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9816 -0.5921 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5233 0.6827 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 -1.4342 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9977 0.1883 2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1378 0.9299 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9685 -1.7343 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8605 1.0212 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6373 -1.9370 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1917 -0.8937 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0531 1.8619 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1161 1.9880 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2567 -1.2943 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2357 1.0056 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0371 0.6388 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9793 1.7600 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 17 2 0 0 0 0
4 12 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 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 16 2 0 0 0 0
11 23 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-N-(pyridin-3-ylmethyl)benzamide
4.2 InChl
InChI=1S/C13H13N3O/c14-12-5-3-11(4-6-12)13(17)16-9-10-2-1-7-15-8-10/h1-8H,9,14H2,(H,16,17)
4.3 InChlKey
UMQVSNJQSZKTJG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CN=C1)CNC(=O)C2=CC=C(C=C2)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
