3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
6.0004 -2.3780 0.2288 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 2.3788 -1.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9847 -0.6114 -1.1981 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5823 1.5063 0.8268 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3035 0.8097 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6813 2.1178 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5721 0.4164 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 2.5503 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1913 -0.8561 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5219 1.5340 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 0.4318 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4700 -1.2356 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7696 0.6358 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1537 -0.7617 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3608 -1.6168 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7023 -0.4001 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0865 -1.7976 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3588 -2.7236 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5762 -0.0063 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 0.9104 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4073 2.0065 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4319 2.9157 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3375 0.2687 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2992 1.2363 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7082 2.6682 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0638 3.4967 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4254 -0.7080 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4857 -1.6886 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6085 0.8263 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0527 1.5781 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1626 -0.9612 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6918 -0.2474 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 -2.7447 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1963 -3.3577 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3791 -2.3319 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2838 -3.3437 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8316 -2.6299 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 37 1 0 0 0 0
2 10 2 0 0 0 0
3 12 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 29 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
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(4-methylbenzoyl)amino]hexanoic acid
4.2 InChl
InChI=1S/C14H19NO3/c1-11-6-8-12(9-7-11)14(18)15-10-4-2-3-5-13(16)17/h6-9H,2-5,10H2,1H3,(H,15,18)(H,16,17)
4.3 InChlKey
YTRHROXTQZIZTN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)NCCCCCC(=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
