3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-3.3968 -1.2510 1.0136 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1206 1.3377 -1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7975 -0.8363 2.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7276 0.7073 -0.4020 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.2172 3.7021 1.6394 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1642 0.3759 0.1378 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6377 2.8507 0.8145 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0747 1.5242 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0065 3.5805 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8545 2.6739 -1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1445 1.3536 -1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5503 -0.6815 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6196 -1.5268 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 -1.2194 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 -2.9103 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9296 -1.0009 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8745 -2.6027 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8402 -0.3711 -1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1948 -3.4482 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8659 -0.7691 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2528 -0.7269 1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0037 -0.3196 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1256 -0.2634 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5124 -0.2212 1.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1285 0.5686 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4488 0.0106 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9980 -0.5370 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5588 2.6393 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2412 0.9838 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0525 1.7515 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1013 3.8800 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5658 4.4971 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0834 3.1842 -2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8115 2.4736 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2658 1.5409 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8164 0.7098 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2791 4.5599 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4206 3.2331 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2640 -3.5854 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8301 -3.0494 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7077 0.2678 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0576 -4.5254 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 -0.9818 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5339 -0.9004 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8549 -0.0836 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7640 -0.0072 2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4295 0.4045 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0298 0.8977 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 27 1 0 0 0 0
2 25 2 0 0 0 0
3 27 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 37 1 0 0 0 0
5 38 1 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 24 2 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 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
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-phenylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/b18-12-/t16-/m1/s1
4.3 InChlKey
MCUJKPPARUPFJM-UWCCDQBKSA-N
4.4 Canonical SMILES
C1CC(CN(C1)C2=C(C=CC=C2C3=CC=CC=C3)C=C4C(=O)NC(=O)S4)N
4.5 lsomeric SMILES
C1C[C@H](CN(C1)C2=C(C=CC=C2C3=CC=CC=C3)/C=C\4/C(=O)NC(=O)S4)N
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
