3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
4.8727 0.9126 -0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7728 -1.7914 0.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 0.3652 -0.1249 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1813 -1.7864 -0.6624 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8945 -0.2374 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2060 -0.8112 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 -1.1906 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5708 0.5213 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2593 1.0952 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5005 -0.6323 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 1.4745 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8570 0.2820 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4516 -0.9127 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6115 1.3970 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8433 -0.9948 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0032 1.3149 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6191 0.1190 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6527 0.8751 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5910 -2.2310 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5443 1.8656 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8755 2.5130 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1050 1.2682 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9227 -1.8166 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1422 2.3334 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3243 -1.9255 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6074 2.1822 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9084 -2.7498 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1514 -1.5166 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7027 0.0551 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6804 -0.1367 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2512 1.5741 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6734 1.1781 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 10 2 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
9 11 2 0 0 0 0
9 20 1 0 0 0 0
11 21 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
14 16 2 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-4-methoxy-N-phenylbenzamide
4.2 InChl
InChI=1S/C14H14N2O2/c1-18-13-8-7-10(9-12(13)15)14(17)16-11-5-3-2-4-6-11/h2-9H,15H2,1H3,(H,16,17)
4.3 InChlKey
LHMQDVIHBXWNII-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=O)NC2=CC=CC=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
