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
-0.0688 0.0511 -2.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5879 -2.5512 1.1305 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1524 -2.3430 -0.6194 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6977 0.3930 0.1724 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0980 0.2202 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 0.3477 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6504 0.5618 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2830 0.3047 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4717 -0.4687 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6164 -0.0763 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2944 0.1738 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1341 1.8692 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3702 0.6672 2.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9928 -0.2504 -1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 -0.1916 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8318 -0.1251 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4390 2.1461 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2600 1.1158 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9956 -1.8444 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3614 0.6130 1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0424 -0.1910 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9629 0.2676 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 2.6811 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1622 0.7273 3.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8604 1.6363 2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6725 -0.1111 2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4129 -0.4833 -2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4459 -0.9734 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9034 -0.2606 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8159 3.1639 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2770 1.3314 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2617 -3.4756 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 19 1 0 0 0 0
2 32 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
6 11 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
9 15 2 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2-methylphenyl)carbamoyl]benzoic acid
4.2 InChl
InChI=1S/C15H13NO3/c1-10-6-2-5-9-13(10)16-14(17)11-7-3-4-8-12(11)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)
4.3 InChlKey
ZLFQPNGPGDNBNH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1NC(=O)C2=CC=CC=C2C(=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
