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
-0.0777 0.3687 -1.8740 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7589 -2.6565 0.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2487 -2.1969 -0.9228 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6018 0.3399 0.3716 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0038 0.1625 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5273 -1.1210 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8264 1.2756 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9079 -1.2958 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2070 1.1009 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7186 0.6421 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 0.4313 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7477 -0.1847 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6537 -2.3309 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 2.6654 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5712 -0.4323 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1831 1.9496 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8882 -0.1994 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5000 2.1826 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3526 1.1081 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1161 -1.8094 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2598 0.4381 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3442 -2.2910 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8760 1.9551 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8225 -0.3208 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2135 -3.1973 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8209 -2.1850 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2706 -2.5795 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0729 3.4181 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6740 2.8484 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6605 2.8253 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5282 2.7954 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5816 -1.0139 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8618 3.2007 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3788 1.2901 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4455 -3.5807 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 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 5 1 0 0 0 0
4 11 1 0 0 0 0
4 21 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 12 2 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 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-[(2,6-dimethylphenyl)carbamoyl]benzoic acid
4.2 InChl
InChI=1S/C16H15NO3/c1-10-6-5-7-11(2)14(10)17-15(18)12-8-3-4-9-13(12)16(19)20/h3-9H,1-2H3,(H,17,18)(H,19,20)
4.3 InChlKey
LLECMGGNFBKPRH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)NC(=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
