3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
-3.0468 0.1505 1.2770 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4984 -0.6937 -2.1588 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1782 -0.9045 2.4200 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6814 3.1000 0.5051 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0507 -0.9065 0.0917 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8086 -3.8926 -0.1947 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5047 1.0786 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6580 0.3338 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5613 2.4784 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3188 0.4628 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8126 1.2266 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7099 -1.1116 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4153 3.2177 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7639 2.6057 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8136 0.9716 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0393 0.5876 -1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7729 2.3447 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0255 0.1088 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3788 -1.9271 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0903 -1.6850 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2523 -0.5328 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4435 -3.2992 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1232 -3.0680 -1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6125 -0.6456 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2568 -0.6152 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4275 4.2997 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6343 3.2240 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7258 0.4293 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1312 0.5090 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6460 2.8978 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0763 -1.5173 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3552 -1.0824 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1947 -3.9788 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4129 -3.5646 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9419 -1.3656 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 24 1 0 0 0 0
2 21 2 0 0 0 0
3 24 2 0 0 0 0
4 9 2 0 0 0 0
4 17 1 0 0 0 0
5 21 1 0 0 0 0
5 24 1 0 0 0 0
5 35 1 0 0 0 0
6 22 2 0 0 0 0
6 23 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 31 1 0 0 0 0
20 23 2 0 0 0 0
20 32 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z)-5-[(4-pyridin-4-ylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)/b16-10-
4.3 InChlKey
QDITZBLZQQZVEE-YBEGLDIGSA-N
4.4 Canonical SMILES
C1=CC2=NC=CC(=C2C=C1C=C3C(=O)NC(=O)S3)C4=CC=NC=C4
4.5 lsomeric SMILES
C1=CC2=NC=CC(=C2C=C1/C=C\3/C(=O)NC(=O)S3)C4=CC=NC=C4
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
