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
-1.4215 -1.6820 -0.7456 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4506 -0.6633 -1.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7284 -0.2645 0.9514 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6281 0.3979 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 0.2181 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9989 1.0850 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9966 -0.0512 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6152 1.2625 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5440 -0.1368 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9007 -0.6955 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3223 -1.0036 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6243 -0.5211 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7056 -1.1811 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4015 1.0626 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8740 2.2196 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2096 -0.2257 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4940 -1.8913 1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7104 1.5322 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6144 0.8881 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9850 -0.3497 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1864 2.2133 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9375 1.3165 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7398 -1.8580 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1166 -2.1400 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7116 1.5731 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3445 2.0000 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6496 2.4144 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3049 3.1489 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9271 -0.7170 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3831 -2.7653 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5539 -1.7090 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2413 -2.1387 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0262 2.3986 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6337 1.2534 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4212 -0.8054 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 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 12 1 0 0 0 0
4 22 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 14 2 0 0 0 0
8 21 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
13 24 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 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-methyl-4-[(2-methylbenzoyl)amino]benzoic acid
4.2 InChl
InChI=1S/C16H15NO3/c1-10-5-3-4-6-13(10)15(18)17-12-7-8-14(16(19)20)11(2)9-12/h3-9H,1-2H3,(H,17,18)(H,19,20)
4.3 InChlKey
KJGSVQLCVULXJU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=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
