3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-0.0568 0.4671 -1.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5477 1.2361 0.3719 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0577 -0.2457 0.2675 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6327 0.6212 1.2025 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6314 2.2659 -0.8324 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0466 -3.5273 1.8864 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1669 -0.4432 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 0.3492 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 0.9813 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4315 -1.3525 -1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3583 -0.8575 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6228 1.9447 1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4629 -0.0414 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9573 -2.7865 -1.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8729 3.4024 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2843 0.1524 -0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4611 -1.0233 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3656 1.0055 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7193 -1.3458 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 0.6831 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8006 -0.4926 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7316 1.5565 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8999 -2.5496 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4944 -1.3662 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9154 -0.9744 -2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3239 -1.8706 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5481 -0.9487 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8450 1.8375 2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4459 1.7310 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 0.1054 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4259 -0.5475 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4418 -3.2188 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1906 -3.4178 -2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8751 -2.8198 -1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9246 3.6739 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2607 4.0729 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6184 3.5684 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6257 -1.6981 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2176 1.9207 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2652 1.7202 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7826 -0.7444 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 9 2 0 0 0 0
5 22 3 0 0 0 0
6 23 3 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzene-1,3-dicarbonitrile
4.2 InChl
InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3
4.3 InChlKey
MCPUZZJBAHRIPO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(C(=NN1CCO)CC)OC2=CC(=CC(=C2)C#N)C#N
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
