3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
-1.0920 -2.0354 -1.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3277 -0.7359 0.7403 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2296 1.0503 -0.9240 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1486 -0.0162 0.0878 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1079 0.4208 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5454 -0.3915 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1544 -1.1396 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3094 0.8860 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6573 1.3753 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9610 -1.1776 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0708 -0.4148 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6105 -0.8728 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5621 0.7519 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6416 -0.1640 -1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5932 1.4607 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1330 1.0028 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 1.3698 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 0.3489 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6146 -0.6900 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9397 -1.2091 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8547 0.8113 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3839 0.7148 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1519 1.6130 1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0779 0.8405 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8076 2.4476 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 -2.2452 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0129 -1.0770 2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 -1.7794 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 1.1196 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0615 -0.5202 -2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9756 2.3695 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9357 1.5549 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-benzyl-2,5-diazaspiro[3.4]octan-3-one
4.2 InChl
InChI=1S/C13H16N2O/c16-12-13(7-4-8-14-13)10-15(12)9-11-5-2-1-3-6-11/h1-3,5-6,14H,4,7-10H2
4.3 InChlKey
JNKKPGSCKHEUKI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2(CN(C2=O)CC3=CC=CC=C3)NC1
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
