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
-0.2777 1.9723 -0.9143 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6142 -2.1311 -1.7734 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2687 -0.4096 -2.4001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5928 0.2134 0.3716 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 -0.5753 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9868 0.3149 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3759 -1.6618 1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2284 -0.4587 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4455 1.3188 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7818 0.6783 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 1.0128 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0690 -2.9502 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 0.5466 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8146 1.4351 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5698 -0.2353 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2794 1.2912 1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8554 -0.5362 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5650 0.9903 1.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3530 0.0767 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0784 -0.8923 -1.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1559 -1.8799 2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 -1.3513 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2892 -0.5427 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9353 -1.1450 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8285 2.0461 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2691 -2.7995 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7474 -3.7300 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9512 -3.3173 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7720 0.6369 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1882 2.2172 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6753 2.0050 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4996 -1.2331 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9528 1.4679 2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3551 -0.1549 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2779 -2.5665 -2.5857 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 6 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 9 2 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 25 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 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 2 0 0 0 0
13 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-ethylphenyl)carbamoyl]benzoic acid
4.2 InChl
InChI=1S/C16H15NO3/c1-2-11-7-3-6-10-14(11)17-15(18)12-8-4-5-9-13(12)16(19)20/h3-10H,2H2,1H3,(H,17,18)(H,19,20)
4.3 InChlKey
UGHWNDCTPULXGI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=CC=C1NC(=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
