3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
4.4012 -0.7214 0.6356 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9169 1.9385 1.6757 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 1.6123 -1.0442 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.5029 1.5093 -0.1131 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6364 0.6582 -0.1222 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 -1.4258 -0.1878 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5144 -2.1103 0.4951 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6366 2.2395 0.3896 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7751 1.0647 0.2628 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5748 1.3366 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5045 2.7617 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9731 0.3970 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9680 0.2820 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0036 -0.8543 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7870 -1.0079 -1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8241 -2.1424 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8321 -2.2395 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1506 -0.4009 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4918 1.9821 -1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7062 1.4168 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3193 -2.4523 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9766 -3.8440 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2701 3.0635 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6311 1.6326 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0748 0.4237 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9280 1.8736 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9196 3.0704 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0971 3.6174 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2667 1.2556 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8703 1.1430 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9889 0.3067 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9683 -0.8974 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2283 -0.7988 2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8347 -0.9842 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5764 -1.0802 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9375 -3.0069 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8061 -2.1866 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8416 -2.3503 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6315 -3.1380 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4010 0.9842 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3336 0.2131 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1056 1.1053 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1343 2.7374 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 2.3799 -2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6505 -4.2468 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0517 -4.4718 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 -3.9213 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 20 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
4 40 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
5 41 1 0 0 0 0
6 18 2 0 0 0 0
6 21 1 0 0 0 0
7 21 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
21 22 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclohexyl-3-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
4.2 InChl
InChI=1S/C15H25N5O2/c1-10-16-14(22-19-10)13-8-12(9-20(13)2)18-15(21)17-11-6-4-3-5-7-11/h11-13H,3-9H2,1-2H3,(H2,17,18,21)/t12-,13-/m0/s1
4.3 InChlKey
BPPLJNKTFXPFTI-STQMWFEESA-N
4.4 Canonical SMILES
CC1=NOC(=N1)[C@@H]2C[C@@H](CN2C)NC(=O)NC3CCCCC3
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
