3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
1.0514 1.1674 0.5678 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5727 -2.6901 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2293 -0.2195 -0.8898 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6694 -0.5078 0.1961 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3963 -1.1247 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8440 -1.0246 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 -1.1893 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2538 -2.3352 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8720 0.0016 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0457 -0.1249 -1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3856 0.0162 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6607 -1.8954 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2487 0.7403 -1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8541 0.2912 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4904 0.5943 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0587 -0.1845 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8096 1.5486 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4904 -0.2802 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6228 1.3361 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2134 0.5938 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9642 2.3268 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6426 -0.4154 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7748 1.2009 1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1661 1.8493 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7847 0.3252 1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5524 -0.7711 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3316 -2.0083 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4365 -2.1778 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8631 -1.0730 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0059 -3.2321 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1906 -2.5668 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7223 -0.1543 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4990 1.0199 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5955 0.8745 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3349 -0.2909 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5116 0.5715 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8802 1.7741 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1267 -1.1433 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8972 1.9381 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3896 -0.8635 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8547 2.0369 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1479 0.2253 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9294 3.3019 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4288 -1.0975 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8875 1.7806 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0650 2.4554 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6821 0.2207 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 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 11 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-benzyl-2-phenyl-2,8-diazaspiro[4.5]decane-1,3-dione
4.2 InChl
InChI=1S/C21H22N2O2/c24-19-15-21(20(25)23(19)18-9-5-2-6-10-18)11-13-22(14-12-21)16-17-7-3-1-4-8-17/h1-10H,11-16H2
4.3 InChlKey
RVNZEXRADVVJJY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC12CC(=O)N(C2=O)C3=CC=CC=C3)CC4=CC=CC=C4
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
