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
-0.1410 -0.5987 -2.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7169 2.7648 0.7642 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 2.0754 -1.1297 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9625 -0.7409 -0.1844 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3052 -0.7405 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8288 0.6892 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2479 -1.5754 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1439 1.3624 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5623 -0.8984 1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0921 0.5184 1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1613 -0.6688 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4680 -0.6528 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0397 0.5451 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0745 -1.8675 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 0.5284 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3026 -1.8841 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 -0.6861 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4054 1.8295 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2595 -1.2075 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1072 1.3010 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7455 0.6606 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1879 -1.7365 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 -2.5655 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2137 1.5362 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5918 2.3459 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3057 -1.4930 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6646 -0.8700 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0738 0.4748 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2414 0.9964 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8396 -0.7418 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6160 -2.8043 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7658 1.4443 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7946 -2.8296 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8569 -0.6993 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2863 3.6262 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 18 1 0 0 0 0
2 35 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(cyclohexylcarbamoyl)benzoic acid
4.2 InChl
InChI=1S/C14H17NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h4-5,8-10H,1-3,6-7H2,(H,15,16)(H,17,18)
4.3 InChlKey
HECNJWVSWIBMGG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)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
