3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-4.5535 3.7739 1.8997 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.2029 4.8371 -1.0875 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.3765 3.7282 0.6544 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9272 -2.5967 1.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7671 -2.4439 2.4078 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1856 -2.9400 -1.3987 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3832 -2.1970 -0.1316 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7344 -1.5626 0.2450 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5130 -2.0035 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7477 -3.0536 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6176 -0.7867 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8222 -1.5973 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5962 -3.4075 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7146 -1.2136 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2137 -2.2100 1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0844 -1.0608 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6513 -2.0825 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1099 0.4138 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4112 -0.8441 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8546 1.3251 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3897 0.8722 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7481 -0.9126 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8788 2.6947 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4139 2.2418 -1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1584 3.1531 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6414 0.2303 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1765 1.5334 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9519 0.0091 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0221 2.6152 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7976 1.0908 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3327 2.3938 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3399 -3.9723 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5718 -2.6689 -2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1210 -0.1046 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4202 -0.2324 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7622 -0.6317 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1857 -2.3531 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4494 -3.9065 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1377 -4.1048 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3295 -0.3350 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 -1.6952 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6465 -1.2676 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5741 -1.6288 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8699 0.0813 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6368 0.9614 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5885 0.1731 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2538 -1.8671 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6330 2.5815 -2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1717 1.7542 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3311 -0.9996 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6483 3.6253 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8163 0.9034 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 25 1 0 0 0 0
3 31 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 15 2 0 0 0 0
6 17 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
21 46 1 0 0 0 0
22 26 1 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
4.2 InChl
InChI=1S/C23H21Cl3N2O3/c24-18-5-1-16(2-6-18)4-8-21(29)27-11-9-23(10-12-27)15-28(22(30)31-23)14-17-3-7-19(25)20(26)13-17/h1-8,13H,9-12,14-15H2/b8-4+
4.3 InChlKey
RDDLWMWIRXGSJM-XBXARRHUSA-N
4.4 Canonical SMILES
C1CN(CCC12CN(C(=O)O2)CC3=CC(=C(C=C3)Cl)Cl)C(=O)C=CC4=CC=C(C=C4)Cl
4.5 lsomeric SMILES
C1CN(CCC12CN(C(=O)O2)CC3=CC(=C(C=C3)Cl)Cl)C(=O)/C=C/C4=CC=C(C=C4)Cl
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
