3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 60 0 0 0 0 0 0 0999 V2000
-5.4856 -1.7827 1.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7889 1.5700 -0.6052 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0579 0.4673 1.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5751 -0.0092 -0.3185 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1983 -1.8058 -0.7542 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5376 0.7917 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4134 1.6024 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8425 1.7010 1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6494 2.7502 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0813 2.8485 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9762 3.6470 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 -1.2327 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1126 -2.0141 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4877 -1.1584 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2224 -2.1104 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1215 -1.2461 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6095 -0.4174 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2673 -2.9578 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9492 -0.3315 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5719 -3.0797 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0456 0.3691 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3820 0.3459 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4938 1.0632 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8329 0.9895 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1864 0.0988 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8312 0.9501 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2627 2.0189 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5992 2.1243 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1523 1.1222 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8946 2.3532 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3415 3.3472 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6756 3.5131 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2245 2.4507 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3837 4.4161 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7442 4.1700 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1530 0.3744 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8204 -0.2189 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3667 -1.7164 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4835 -3.0269 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0564 -1.5397 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3015 -0.6608 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8290 -2.1749 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 -1.0958 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0462 -2.5407 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2687 0.6008 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7749 -0.9095 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4648 -2.5151 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8641 -3.9625 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8016 0.1950 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2779 -1.3480 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3886 -3.5291 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2656 -3.7311 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1637 -0.1266 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7490 1.4058 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9551 -1.2878 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6787 -0.6944 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2603 0.8140 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2323 2.1200 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6023 0.6076 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6741 1.5253 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 24 1 0 0 0 0
2 60 1 0 0 0 0
3 24 2 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 36 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
5 55 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
12-(cyclohexylcarbamoylamino)dodecanoic acid
4.2 InChl
InChI=1S/C19H36N2O3/c22-18(23)15-11-6-4-2-1-3-5-7-12-16-20-19(24)21-17-13-9-8-10-14-17/h17H,1-16H2,(H,22,23)(H2,20,21,24)
4.3 InChlKey
HPTJABJPZMULFH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)NC(=O)NCCCCCCCCCCCC(=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
