3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
1.0602 1.2240 -1.7841 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4526 1.3290 2.3547 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2633 2.3254 0.6935 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0680 -0.0010 -0.1260 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4862 -0.3131 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3777 0.4879 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7871 0.2358 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5494 1.8108 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3322 -1.6465 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9413 1.5693 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8957 -0.5650 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2978 -0.3462 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8287 2.3505 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0363 0.3812 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4449 -2.4276 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 0.1365 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7243 -1.8879 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5521 -1.5044 -1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3453 -0.5677 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7281 -2.2087 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6247 -1.7402 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9058 1.3578 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0760 -0.8202 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 2.4693 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3623 -2.1277 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9318 2.0125 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9050 -0.1639 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9619 3.3833 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3130 -3.4585 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5901 -2.4967 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8584 -1.8748 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0709 -0.2227 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9460 -3.1213 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5418 -2.2873 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2702 2.1543 2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 22 1 0 0 0 0
2 35 1 0 0 0 0
3 22 2 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 8 2 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
10 26 1 0 0 0 0
11 17 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 21 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(naphthalen-1-ylcarbamoyl)benzoic acid
4.2 InChl
InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)
4.3 InChlKey
JXTHEWSKYLZVJC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=CC=C3C(=O)O
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
