3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
5.3971 -2.0093 -0.2596 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4931 0.5270 0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4711 -1.2728 0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1326 0.9382 -0.1815 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1607 1.8374 -0.5787 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8598 2.1682 -0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3827 0.5568 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7046 -0.0030 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2417 1.0490 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3760 0.0041 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1407 0.0119 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9013 -0.1777 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2097 -1.0973 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5933 -0.9259 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9260 1.2770 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1432 0.3469 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9080 -1.3693 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7794 0.8217 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3096 1.4484 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1861 -1.9108 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0573 0.2803 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2607 -1.0860 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7552 -3.2746 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9737 1.8598 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9408 -0.9934 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6085 1.7815 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8407 2.5408 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 -2.0641 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3167 2.1558 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0893 -2.0334 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6522 1.8881 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6667 2.4637 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3450 -2.9743 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8940 0.9217 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2558 -1.5077 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5442 -4.0210 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1267 -3.3072 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2080 -3.5581 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0663 1.8178 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7243 2.2599 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6365 2.5134 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 12 2 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 17 2 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 25 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
15 19 2 0 0 0 0
15 29 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4-dimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide
4.2 InChl
InChI=1S/C18H17N3O3/c1-23-15-9-8-13(10-16(15)24-2)18(22)19-17-11-14(20-21-17)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,19,20,21,22)
4.3 InChlKey
QAZJUVDICQNITG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=O)NC2=NNC(=C2)C3=CC=CC=C3)OC
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
