3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-0.5652 -0.2735 1.9652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9972 2.6525 -0.9601 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6004 2.2575 0.7890 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2443 -0.4047 -0.2332 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8441 -0.1450 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3765 0.0243 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6429 -0.2590 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4667 -0.2877 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5316 0.0509 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1543 -0.0919 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1164 -0.6050 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7291 -0.1768 -2.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7563 -0.4055 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8476 0.1785 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9196 0.4737 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6112 -1.9061 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2175 0.2514 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9092 -2.1284 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7125 -1.0497 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4315 1.8442 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0453 -0.4200 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9310 0.1820 2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5686 -0.0603 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0599 -0.5272 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4401 -1.0067 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1553 -0.3163 -3.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2772 0.7655 -2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3820 -0.7077 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2196 1.0644 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0987 0.3019 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9953 -2.7552 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8734 1.0705 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2948 -3.1413 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7241 -1.2231 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6631 3.5728 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 20 1 0 0 0 0
2 35 1 0 0 0 0
3 20 2 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 24 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 21 1 0 0 0 0
9 10 2 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3,4-dimethylphenyl)carbamoyl]benzoic acid
4.2 InChl
InChI=1S/C16H15NO3/c1-10-7-8-12(9-11(10)2)17-15(18)13-5-3-4-6-14(13)16(19)20/h3-9H,1-2H3,(H,17,18)(H,19,20)
4.3 InChlKey
DBKSCNINEZDXAU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=CC=C2C(=O)O)C
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
