3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
2.6741 2.9046 1.9489 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1555 1.2932 -0.8806 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 -5.9904 0.4273 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.7640 4.0375 0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1354 -0.5508 -3.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1028 -0.7986 1.2728 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1855 -1.9081 0.7271 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9923 1.8558 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0340 -2.2295 -0.1575 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6256 -2.3463 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 -1.1259 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5917 -3.5584 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3194 -1.0611 -1.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3150 -0.5157 -0.9736 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2430 -1.0747 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 -1.2649 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8648 0.0060 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0109 0.8601 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1566 -3.7367 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2000 -0.2719 -0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8434 0.9991 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6660 -4.7057 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1642 2.6614 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3511 2.5308 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5499 3.2976 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7269 3.1731 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 -5.0131 1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7779 1.7564 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9785 2.4384 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8698 1.4066 -1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2710 2.7707 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1624 1.7391 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3630 2.4211 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1472 -2.5592 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3769 -3.1443 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1502 -2.2562 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2937 -0.8090 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3900 -2.1392 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0111 0.1532 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2088 -2.9742 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1087 -0.4046 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6594 1.8710 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3270 -4.8748 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0572 2.0490 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4040 3.4521 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5996 3.3030 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3668 1.8424 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3365 2.5408 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6402 3.9902 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9475 3.7744 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5144 2.4154 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1178 -5.4184 2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7451 0.8900 -2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4466 3.3021 2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 1.4704 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3694 2.6805 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 13 2 0 0 0 0
6 15 2 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
8 18 1 0 0 0 0
8 23 1 0 0 0 0
8 24 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 34 1 0 0 0 0
10 35 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 19 1 0 0 0 0
12 22 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 37 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 20 2 0 0 0 0
18 21 1 0 0 0 0
19 27 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
30 32 1 0 0 0 0
30 53 1 0 0 0 0
31 33 1 0 0 0 0
31 54 1 0 0 0 0
32 33 2 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-chlorophenyl)sulfanyl-6-(4-morpholin-4-ylphenyl)-6-thiophen-3-ylpiperidine-2,4-dione
4.2 InChl
InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,23H,10-13,15H2,(H,27,30)
4.3 InChlKey
GLDDJXYFHWRGPI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=CC=C(C=C2)C3(CC(=O)C(C(=O)N3)SC4=CC=CC=C4Cl)C5=CSC=C5
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
