3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
3.4914 -1.7026 0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 0.5030 0.1211 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0531 -0.8439 -0.4956 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2382 -0.2120 -0.5443 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7961 -0.0141 0.7182 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3315 -0.2497 -0.3918 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3486 0.3892 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5231 1.5080 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8573 1.3736 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1019 -0.0705 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7938 -0.8640 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 0.1210 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6936 -0.5126 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 -0.9985 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0901 2.8623 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6132 1.1225 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5612 0.7167 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7211 -0.3887 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9569 -2.2025 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9633 0.9887 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9431 0.5593 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2631 -1.6516 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0046 2.0790 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4850 -0.7036 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6450 -1.8091 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0782 1.4377 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5084 2.2405 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3578 -1.7796 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0121 -1.9778 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7823 3.1615 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6108 2.8711 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3076 3.6275 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1311 1.9803 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8638 -2.4535 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8574 -2.8675 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0934 -2.2840 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7586 1.7156 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6118 1.4101 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6175 -2.5197 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4621 2.4402 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3278 2.0650 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7937 2.8048 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5610 -0.8263 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0670 -2.7924 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
2 26 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 20 2 0 0 0 0
5 6 2 0 0 0 0
5 12 1 0 0 0 0
6 18 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
9 12 2 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 14 2 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 22 2 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
22 25 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]pyrazole-3-carboxamide
4.2 InChl
InChI=1S/C19H19N5O/c1-13-6-4-5-7-17(13)23-22-15-8-9-16(14(2)12-15)21-19(25)18-10-11-20-24(18)3/h4-12H,1-3H3,(H,21,25)
4.3 InChlKey
LKTNEXPODAWWFM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1N=NC2=CC(=C(C=C2)NC(=O)C3=CC=NN3C)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
