3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-0.4107 1.8715 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2750 -2.4248 0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2827 -2.4219 -0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7615 -2.0067 0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9369 -0.0494 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8400 0.2229 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4796 -0.1946 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6234 -0.9332 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4638 -1.5703 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3014 0.6254 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4820 1.4772 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0224 -0.8975 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2481 0.4862 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8806 1.5282 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6370 0.3579 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3650 -0.3491 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4133 1.8713 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6468 0.2007 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6952 2.4209 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8120 1.5856 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2273 -1.8001 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6691 -2.3025 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0465 -2.9764 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9172 2.4044 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6121 -1.8080 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9125 -1.0629 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3815 2.4927 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7222 0.4208 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6056 2.5874 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5373 -0.4216 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8255 3.4993 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8099 2.0142 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1751 -3.4007 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 21 1 0 0 0 0
2 33 1 0 0 0 0
3 21 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 12 2 0 0 0 0
9 22 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1H-indole-3-carbonylamino)benzoic acid
4.2 InChl
InChI=1S/C16H12N2O3/c19-15(12-9-17-13-7-3-1-5-10(12)13)18-14-8-4-2-6-11(14)16(20)21/h1-9,17H,(H,18,19)(H,20,21)
4.3 InChlKey
DRWUBVFXVNQIND-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)C(=O)NC3=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
