3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
1.7468 -0.3793 -1.8279 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3614 2.7242 0.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8522 2.2305 -0.8594 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1642 -0.4158 0.4284 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0026 -0.1248 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2249 -0.3186 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4433 -0.0253 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2303 -0.1378 -0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3860 -0.2087 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8415 -0.2348 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9973 -0.3056 1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4727 -0.5994 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0624 -0.4407 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2638 0.5086 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0571 1.2272 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2182 -1.1820 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9804 -1.8858 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5949 0.3269 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4460 1.3231 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6071 -1.0862 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3116 -2.0674 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1188 -0.9612 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2209 0.1664 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7460 1.8664 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6967 -0.0732 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9732 -0.2002 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3358 -0.2366 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5299 -0.3702 2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5490 -0.4803 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4679 2.1389 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7559 -2.1662 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3595 -2.7536 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2540 1.1677 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7197 -3.0703 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9241 2.2983 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2107 -1.9868 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1561 -1.1031 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3023 0.2409 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0069 3.6356 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 24 1 0 0 0 0
2 39 1 0 0 0 0
3 24 2 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 29 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 15 2 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 11 2 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
14 18 2 0 0 0 0
14 24 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 31 1 0 0 0 0
17 21 1 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
18 33 1 0 0 0 0
19 23 2 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 34 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-phenylphenyl)carbamoyl]benzoic acid
4.2 InChl
InChI=1S/C20H15NO3/c22-19(17-8-4-5-9-18(17)20(23)24)21-16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H,21,22)(H,23,24)
4.3 InChlKey
SLUINPGXGFUMLL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=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
