3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
2.5118 0.7526 -0.5198 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2900 0.1658 0.6273 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4925 -0.3339 0.1733 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 -1.6278 0.5769 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2050 -1.8350 0.0446 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6242 -1.2012 -0.8654 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1088 2.0975 0.6118 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2820 1.4247 -1.3859 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8369 2.4931 -0.4419 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3841 2.1173 -1.6459 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5187 0.5758 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5373 -2.3219 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8575 1.1469 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1306 -0.2160 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 -1.5536 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8202 0.2275 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5930 2.4148 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2542 1.8438 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2913 2.7632 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4876 -3.7305 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2427 0.7522 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 -1.2450 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6873 3.4155 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0320 -0.5414 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6841 -0.8730 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7330 -1.5641 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0895 0.0969 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4189 -2.3082 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0566 0.7740 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9416 -0.5024 1.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1250 -2.6274 -1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4680 -2.9992 -1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9662 0.8128 2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9085 0.1748 2.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1455 1.4312 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4436 -1.8623 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0623 -0.7513 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2663 2.1701 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0688 3.7467 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1215 -4.3650 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4711 -4.1355 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8434 -3.8015 2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2813 -0.2727 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6192 1.4081 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9167 0.7976 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1552 3.6507 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4467 3.0377 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3120 4.3574 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1483 0.0677 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4591 -2.6202 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1320 -1.0015 2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3920 -3.1722 -2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7728 -3.8278 -2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7017 1.3303 2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8392 0.2030 3.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3266 0.2713 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6813 3.0449 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 25 1 0 0 0 0
2 56 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 12 1 0 0 0 0
4 36 1 0 0 0 0
5 6 2 0 0 0 0
5 15 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 35 2 0 0 0 0
8 10 2 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 57 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
22 28 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 27 2 0 0 0 0
24 30 1 0 0 0 0
25 26 1 0 0 0 0
26 31 2 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 32 2 0 0 0 0
28 50 1 0 0 0 0
29 33 2 0 0 0 0
29 35 1 0 0 0 0
30 34 2 0 0 0 0
30 51 1 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
33 34 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dimethylphenyl)-4-[[2-hydroxy-3-[3-(2H-tetrazol-5-yl)phenyl]phenyl]diazenyl]-5-methyl-1H-pyrazol-3-one
4.2 InChl
InChI=1S/C25H22N8O2/c1-14-10-11-19(12-15(14)2)33-25(35)22(16(3)30-33)27-26-21-9-5-8-20(23(21)34)17-6-4-7-18(13-17)24-28-31-32-29-24/h4-13,30,34H,1-3H3,(H,28,29,31,32)
4.3 InChlKey
YLSNQYHZCMCURB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)N=NC3=CC=CC(=C3O)C4=CC(=CC=C4)C5=NNN=N5)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
