3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 0 0 0 0 0 0999 V2000
-2.5267 2.4838 -0.3311 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6003 -3.2735 -1.6287 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3319 -1.6274 0.5468 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6293 0.6978 0.1050 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3049 1.6929 -0.0635 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9489 -0.0331 0.0805 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5117 -1.0321 0.5753 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9522 -1.5799 -0.4599 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4599 -2.8075 0.9101 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5668 1.1860 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5207 -0.1338 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0645 -0.4892 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7459 2.0580 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0071 0.8787 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1755 0.5723 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8812 1.7663 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7487 3.1914 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3983 -0.1786 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1498 1.9301 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0018 2.5952 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8693 4.0201 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9958 3.7220 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5754 0.4341 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4092 -1.5207 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7633 -0.2954 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5971 -2.2500 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7741 -1.6373 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9503 -2.4849 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6666 -4.1313 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4461 -3.7541 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0754 2.6669 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9165 0.9140 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8885 3.4442 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9602 2.6210 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8769 2.3668 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8658 4.8966 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8679 4.3679 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6039 1.4721 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5058 -2.0191 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6792 0.1801 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6062 -3.2948 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6989 -2.2055 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3792 -4.8466 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9827 -4.1423 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 28 1 0 0 0 0
2 29 1 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 14 2 0 0 0 0
6 15 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 28 1 0 0 0 0
9 28 2 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 21 2 0 0 0 0
17 33 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 27 2 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
29 30 2 0 0 0 0
29 43 1 0 0 0 0
30 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-3-one
4.2 InChl
InChI=1S/C21H14N6OS2/c28-19-18(24-25-20-22-11-12-29-20)17(15-9-5-2-6-10-15)26-27(19)21-23-16(13-30-21)14-7-3-1-4-8-14/h1-13,26H
4.3 InChlKey
CTRCXGFSYFTJIW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CSC(=N2)N3C(=O)C(=C(N3)C4=CC=CC=C4)N=NC5=NC=CS5
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
