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
-0.3570 -0.0365 2.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8896 2.5541 -1.1431 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4326 2.3514 0.5897 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3752 -0.4156 -0.1921 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7790 -0.2572 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 -0.4082 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5201 0.0605 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9620 -0.2483 -1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3179 0.0494 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6981 0.2094 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9667 -0.5498 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5906 -0.3029 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0113 -0.7387 -2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7822 0.4840 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9956 0.2316 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4644 -1.8509 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0955 0.2168 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7777 -2.1180 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5933 -1.0843 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2916 1.8531 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6075 -0.3614 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7577 0.1827 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0235 -0.6437 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1220 0.4520 2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7914 -0.8176 -3.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4908 -1.7017 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 0.0432 -2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5320 -0.4301 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2747 1.2672 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3349 -0.0165 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8389 -2.6652 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7608 1.0017 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1655 -3.1308 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6168 -1.2922 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5534 3.4741 -1.1958 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 23 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 15 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 24 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 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 17 2 0 0 0 0
14 20 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 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-[(2,4-dimethylphenyl)carbamoyl]benzoic acid
4.2 InChl
InChI=1S/C16H15NO3/c1-10-7-8-14(11(2)9-10)17-15(18)12-5-3-4-6-13(12)16(19)20/h3-9H,1-2H3,(H,17,18)(H,19,20)
4.3 InChlKey
OGDYXGYGOUDAHW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=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
