3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
4.2337 3.9307 0.8165 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8807 -1.3573 -0.9944 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2145 1.5164 -0.5812 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3587 -3.5916 0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0707 -1.0210 -2.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3504 -2.6163 -0.4586 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8150 -0.3888 0.2888 N 0 0 3 0 0 0 0 0 0 0 0 0
1.2239 -1.1689 -0.5963 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3801 -2.4868 0.9946 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5749 -1.2018 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4755 -0.7110 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 -1.3535 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8962 -1.3204 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2734 -1.9298 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0440 -2.5824 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9266 -1.1842 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0024 0.9531 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5784 -0.0582 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2615 1.5928 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9465 1.7661 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4500 2.9413 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1349 3.1147 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3672 -0.0485 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3867 3.7022 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6819 1.2776 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1184 2.2256 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7522 -0.9346 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3662 0.3761 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1551 -0.3952 -1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8375 -1.9943 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6214 -0.8101 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9158 -2.3811 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2992 -2.9917 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5663 -1.8457 -2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7453 -1.2678 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2917 -0.8223 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9189 -3.2714 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1227 1.0454 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9492 1.3731 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4244 3.3995 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3073 3.7079 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7059 -0.9440 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5333 4.7522 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2909 1.5171 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 15 2 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 23 2 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(5-chlorothiophen-2-yl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
4.2 InChl
InChI=1S/C17H18ClN3O3S2/c18-14-6-7-15(25-14)26(23,24)20-10-8-17(9-11-20)16(22)19-12-21(17)13-4-2-1-3-5-13/h1-7H,8-12H2,(H,19,22)
4.3 InChlKey
RYWWSVHLSVFIIG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)S(=O)(=O)C4=CC=C(S4)Cl
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
