3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
0.6210 1.4046 0.9274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8824 -2.7245 -0.5653 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5313 -0.4774 0.0953 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2113 1.0927 -0.4087 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8243 -0.5480 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9507 -0.3569 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3207 -0.2232 -1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2556 -1.9689 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5829 0.2810 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7358 0.9423 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0986 1.0913 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1958 -1.8010 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8640 0.0415 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9508 -0.7823 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0819 1.3733 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2495 -0.2768 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3808 1.8788 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4645 1.0536 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6525 -1.1987 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5477 -0.3783 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4836 -0.1702 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9770 -1.0309 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3088 -2.3892 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7414 -2.6562 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1312 1.8101 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6016 0.9331 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4985 1.2184 -2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4357 1.9446 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7229 1.9708 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8204 -1.8137 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2630 2.0346 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0933 -0.9170 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5491 2.9130 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4757 1.4473 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 12 2 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 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
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-phenyl-2,8-diazaspiro[4.5]decane-1,3-dione
4.2 InChl
InChI=1S/C14H16N2O2/c17-12-10-14(6-8-15-9-7-14)13(18)16(12)11-4-2-1-3-5-11/h1-5,15H,6-10H2
4.3 InChlKey
LTOKLZWIUKWKGP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC12CC(=O)N(C2=O)C3=CC=CC=C3
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
