3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
3.1143 2.9340 0.1838 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0929 -0.4366 -0.2353 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4164 -2.2079 0.4033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7855 1.7538 -0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1560 2.9747 -0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7653 0.3810 -0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6999 0.8781 -0.4042 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2774 0.5812 0.6659 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1970 2.8087 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5123 1.5096 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2067 0.7772 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 1.5361 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0971 3.9907 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1234 0.6099 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0702 -0.4676 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5045 1.9299 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3539 -0.2633 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7089 -1.7224 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4949 -0.0669 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5422 -1.4523 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2742 -1.3115 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6292 -2.7705 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6524 0.6934 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7570 -2.0825 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9119 -2.5651 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8672 0.0632 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9194 -1.3248 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0296 -3.0011 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7582 -3.7488 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6356 3.8426 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8185 4.6432 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0308 4.5677 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1425 3.6970 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4888 2.3640 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6682 0.6935 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7168 -1.9063 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2718 -1.1531 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3477 -3.7465 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6215 1.7753 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8229 -3.1635 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6282 -3.3814 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7726 0.6530 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8661 -1.8157 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8088 -3.7281 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8563 -2.3511 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4243 -4.3576 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9587 -3.0528 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 -4.4020 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 11 2 0 0 0 0
3 20 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 30 1 0 0 0 0
6 12 2 0 0 0 0
6 14 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 19 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
21 37 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
23 26 1 0 0 0 0
23 39 1 0 0 0 0
24 27 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 27 2 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 29 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
4.2 InChl
InChI=1S/C21H19N5O2S/c1-3-28-18-12-8-7-11-16(18)23-24-19-14(2)25-26(20(19)27)21-22-17(13-29-21)15-9-5-4-6-10-15/h4-13,25H,3H2,1-2H3
4.3 InChlKey
WRLVHADVOGFZOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=CC=C1N=NC2=C(NN(C2=O)C3=NC(=CS3)C4=CC=CC=C4)C
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
