3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
-3.6660 -0.2592 -0.8694 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0386 0.6232 -0.1432 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9381 -0.8344 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7915 1.4198 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7740 -1.4793 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3601 0.7504 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5009 -0.7014 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8402 -1.1591 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2625 -1.4528 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3678 1.7351 1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 2.7732 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6454 -1.2457 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8710 -0.4184 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0824 0.2487 1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6426 -2.5241 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0116 -1.5044 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1484 0.7975 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2806 1.3265 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7441 1.0350 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5794 -0.5966 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8524 -0.9584 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0339 -2.2240 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4237 -1.2368 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1243 -1.0602 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2605 -2.5428 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2104 2.1142 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4092 2.5092 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0498 0.8742 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 3.3123 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4531 2.6323 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2290 3.4207 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7287 -2.2951 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3790 -0.1321 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9418 1.3272 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0961 0.0356 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 19 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 12 2 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,2,6,6-tetramethylpiperidin-4-ylidene)propan-2-one
4.2 InChl
InChI=1S/C12H21NO/c1-9(14)6-10-7-11(2,3)13-12(4,5)8-10/h6,13H,7-8H2,1-5H3
4.3 InChlKey
IIIRMHBNGRZGTN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C=C1CC(NC(C1)(C)C)(C)C
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
