3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
-0.3116 2.0133 1.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5023 -2.2677 -0.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8742 -0.8097 1.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 0.7099 -0.3365 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6548 1.3229 -0.8246 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7318 0.6265 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9514 0.5488 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6959 -0.5569 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0620 -0.8003 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8085 -1.9042 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0354 -1.9614 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 1.4051 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9373 1.9547 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9377 1.0491 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2771 -0.2343 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3011 -1.0956 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8092 1.5484 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9146 1.3508 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8600 0.7094 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5311 -0.4623 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7755 -0.5383 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9943 -0.8330 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2448 -0.9141 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9053 -2.0840 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8626 -2.7084 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0475 -2.9115 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9430 -1.9358 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4308 0.1807 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5080 0.7912 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7940 2.8736 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3196 2.2356 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8596 1.6179 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5463 0.7836 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3710 -0.8363 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6771 0.0205 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1574 -2.8360 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 16 1 0 0 0 0
2 36 1 0 0 0 0
3 16 2 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 28 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(cyclohexylcarbamoylamino)butanoic acid
4.2 InChl
InChI=1S/C11H20N2O3/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)
4.3 InChlKey
WSVFRGGLURJIMG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)NC(=O)NCCCC(=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
