3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-4.4703 0.4468 -1.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6141 -0.1046 1.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2747 -0.0514 -0.4611 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1439 -0.9127 -0.4917 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5273 -0.6002 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9281 1.9369 0.1428 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1739 1.0193 0.7290 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1119 -1.6776 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7423 1.2235 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4485 -1.8685 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5370 -1.8262 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4563 -0.3094 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2790 -0.9787 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6383 -0.3316 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3859 3.2685 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3497 0.7692 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4464 3.9671 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4193 -0.1129 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2038 -1.8155 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8956 -0.9056 -1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4982 -1.1363 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6232 2.1611 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5696 1.4911 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6827 -2.5182 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1289 1.0059 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 1.8711 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2838 -1.0185 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1260 -0.0940 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3600 -1.0249 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2168 -2.8258 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1925 -0.9642 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0369 -2.7570 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6411 -1.3014 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7501 -1.8769 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2280 3.9165 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2062 3.1319 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8489 1.7022 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9569 0.3256 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0984 4.0539 1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 3.4681 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6854 4.9823 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9708 -2.1468 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2133 -2.7074 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0047 -1.5068 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7472 -1.3297 -2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7481 0.1153 -2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 18 2 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 21 3 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(cyanomethyl)-2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]-N-methylacetamide
4.2 InChl
InChI=1S/C16H25N3O2/c1-3-12-11-19(16(21)13-4-5-13)8-6-14(12)10-15(20)18(2)9-7-17/h12-14H,3-6,8-11H2,1-2H3/t12-,14-/m0/s1
4.3 InChlKey
HGGYFQFKFKTWEG-JSGCOSHPSA-N
4.4 Canonical SMILES
CC[C@H]1CN(CC[C@H]1CC(=O)N(C)CC#N)C(=O)C2CC2
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
