3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-1.4542 1.9422 -1.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 -1.7149 1.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6446 -0.0467 -0.6985 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0613 -1.7895 -0.7097 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7743 -0.3607 -0.1148 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0252 -1.5938 -1.4113 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4859 -1.4630 -0.9688 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2923 -2.1448 -0.1779 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3203 -3.1373 0.3784 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6400 -2.3649 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5934 -0.1932 -1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7933 0.5063 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5811 0.7273 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0453 -2.7834 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0344 -3.5925 1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5414 1.4752 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3774 1.1865 1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7324 2.1159 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5706 1.8261 1.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3162 2.7901 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8708 -1.3219 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7301 0.2898 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0178 0.6326 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1219 1.5350 1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8267 1.7825 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9339 2.6835 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2310 3.0135 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9368 -2.2982 -2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1831 -1.7346 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1391 -1.3415 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3702 -4.0222 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4794 -3.0579 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8302 -1.7891 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7002 -0.0625 -2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4224 0.0697 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4748 -0.3205 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9842 -3.3711 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3736 -3.4588 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8519 -4.2179 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1149 -4.1828 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9260 -2.7394 2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 2.2771 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8912 0.9454 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9055 0.4601 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6280 1.9661 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4867 1.3479 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2035 2.8515 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2288 2.3589 2.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2571 1.0405 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2029 3.1779 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6739 3.6508 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2112 -1.4185 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9815 -0.4230 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7045 -0.0553 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3908 -0.2488 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7922 0.9159 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7850 1.8724 2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1575 1.2948 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1772 1.4662 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7934 2.0434 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5771 3.5723 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1585 2.4194 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9568 3.4240 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0446 3.7918 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 21 2 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
4 52 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
5 54 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[(3aS,4R,5S,6aR)-1-cyclohexyl-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-cyclohexylurea
4.2 InChl
InChI=1S/C22H37N3O2/c1-15-12-20-18(13-21(26)25(20)17-10-6-3-7-11-17)19(15)14-23-22(27)24-16-8-4-2-5-9-16/h15-20H,2-14H2,1H3,(H2,23,24,27)/t15-,18-,19+,20+/m0/s1
4.3 InChlKey
IHYGMKWRZABIKA-KCUHQSDYSA-N
4.4 Canonical SMILES
C[C@H]1C[C@@H]2[C@H]([C@@H]1CNC(=O)NC3CCCCC3)CC(=O)N2C4CCCCC4
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
