3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
3.2871 -0.0233 -0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 1.5757 -0.6204 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6661 -0.3623 1.7299 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0949 0.3588 0.1754 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 0.9657 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2647 1.9755 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0728 1.3153 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3398 -0.3642 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6118 1.6258 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1212 3.3053 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4382 2.6416 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9771 0.2995 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0032 -0.6936 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4642 3.6348 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4225 0.5375 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2821 -0.6711 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0298 -0.3499 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3679 -0.7869 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9656 -1.6369 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4209 -0.6660 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1746 -1.9209 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7722 -2.7709 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1589 -1.5475 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9314 -0.0679 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8768 -2.9129 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4655 -1.8441 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2379 -0.3645 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0050 -1.2526 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0498 -1.1831 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3853 2.3911 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6233 4.0976 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4639 2.9406 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 -1.7279 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7476 4.6660 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7919 -0.6015 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6104 -0.0270 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1373 -1.5479 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0341 -2.0322 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5456 -3.5399 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7489 -2.0171 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3636 0.6388 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5058 -3.7951 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0626 -2.5361 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6597 0.0987 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0225 -1.4830 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 15 2 0 0 0 0
3 17 2 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 35 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
8 13 2 0 0 0 0
8 29 1 0 0 0 0
9 12 2 0 0 0 0
9 30 1 0 0 0 0
10 14 2 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
21 38 1 0 0 0 0
22 25 1 0 0 0 0
22 39 1 0 0 0 0
23 26 1 0 0 0 0
23 40 1 0 0 0 0
24 27 2 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5-benzamidonaphthalen-2-yl) benzoate
4.2 InChl
InChI=1S/C24H17NO3/c26-23(17-8-3-1-4-9-17)25-22-13-7-12-19-16-20(14-15-21(19)22)28-24(27)18-10-5-2-6-11-18/h1-16H,(H,25,26)
4.3 InChlKey
WJMGNAVBHHKTOI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C=CC(=C3)OC(=O)C4=CC=CC=C4
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
