3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
6.8867 -3.9581 0.4013 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0229 2.3524 -0.1895 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1723 -1.3935 0.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8520 0.3051 -0.2653 O 0 5 0 0 0 0 0 0 0 0 0 0
7.8711 -1.5942 0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8519 0.8750 0.1005 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 2.0168 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0238 -0.2194 0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5383 -0.3476 0.4021 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0315 -0.7529 -0.6743 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8307 -0.9332 -0.0753 N 0 3 0 0 0 0 0 0 0 0 0 0
0.2367 1.7111 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4101 0.3894 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9695 -0.1968 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2582 2.7647 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2438 0.8372 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3362 0.1893 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4467 2.6154 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0549 3.9314 -0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4211 -0.7514 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5357 1.5447 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4170 3.6173 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0253 4.9333 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2063 4.7762 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6690 -0.3637 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2272 -2.0525 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1927 -1.5034 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7230 -1.2772 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2812 -2.9658 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5290 -2.5782 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4291 -0.8676 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 -2.8771 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5807 -1.6132 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2476 -3.6227 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4900 -2.9907 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4739 2.9301 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 1.7410 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1482 4.0780 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4512 2.1050 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3344 3.4977 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8622 5.8350 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9614 5.5566 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8546 0.6350 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2651 -2.3769 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6937 -0.9771 0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1307 -3.9787 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3494 -3.2896 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4644 0.2074 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1320 -3.3772 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1591 -4.6953 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 14 2 0 0 0 0
4 11 1 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 36 1 0 0 0 0
8 16 2 0 0 0 0
8 17 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 27 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 23 2 0 0 0 0
19 38 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 28 1 0 0 0 0
25 43 1 0 0 0 0
26 29 2 0 0 0 0
26 44 1 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
28 45 1 0 0 0 0
29 30 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
31 33 1 0 0 0 0
31 48 1 0 0 0 0
32 34 2 0 0 0 0
32 49 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 50 1 0 0 0 0
M CHG 2 4 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
4.2 InChl
InChI=1S/C24H15ClN6O3S/c25-18-12-11-17(13-20(18)31(33)34)27-28-22-21(16-9-5-2-6-10-16)29-30(23(22)32)24-26-19(14-35-24)15-7-3-1-4-8-15/h1-14,29H
4.3 InChlKey
HTEQQWJUYYUNQG-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=CC(=C(C=C5)Cl)[N+](=O)[O-]
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
