3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-2.4664 -1.9994 -1.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1270 -3.5464 -0.2112 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1990 4.1033 -0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4604 -2.4564 0.2431 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5992 2.1718 1.0490 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4807 3.1768 -0.7611 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6476 2.5216 -0.8861 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9909 2.0764 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9424 2.5362 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0242 0.5777 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2229 -0.0310 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8571 -0.1988 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5512 2.5101 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2545 -1.4163 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7619 2.9920 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4404 1.3986 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0874 -2.1927 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8888 -1.5840 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 1.3371 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4734 0.4075 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4039 0.2508 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5466 -0.3984 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4075 -0.7117 -1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5501 -1.3610 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4807 -1.5176 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6443 -1.1347 -2.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0049 -4.2665 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4768 -3.2450 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8092 2.5495 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9805 2.4264 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1240 2.0814 2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9981 3.6234 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2579 1.2728 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 0.6226 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4842 0.2650 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5588 -2.1230 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 0.5455 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3880 4.0790 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3681 0.8577 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8426 -0.2927 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1287 -0.8306 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5503 -1.9511 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 -0.4452 -3.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9041 -0.6142 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0859 -1.7662 -3.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9088 -5.3272 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0519 -3.9928 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7118 -4.1644 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6565 -2.6301 2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5706 -3.8531 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3198 -3.9387 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 26 1 0 0 0 0
2 17 1 0 0 0 0
2 27 1 0 0 0 0
3 15 2 0 0 0 0
4 25 1 0 0 0 0
4 28 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 38 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
12 18 2 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 17 2 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 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 25 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
4.2 InChl
InChI=1S/C21H23N3O4/c1-26-16-7-5-15(6-8-16)17-13-18(24-23-17)21(25)22-11-10-14-4-9-19(27-2)20(12-14)28-3/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)(H,23,24)
4.3 InChlKey
ORANSSXPKWFTTB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCC3=CC(=C(C=C3)OC)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
