3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
2.5762 3.6683 -0.4186 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3778 2.6589 1.2313 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3969 0.7731 -0.5928 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9251 1.0127 -0.6245 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7216 -0.4628 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4533 -0.1193 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4709 -1.0737 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0746 -0.9478 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3054 1.8010 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8759 -0.2682 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6737 -1.6307 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7817 -0.7347 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4590 -1.5298 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6747 0.8491 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9813 -2.1005 -0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0893 -1.2048 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7284 2.7231 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6893 -1.8874 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8409 -1.6742 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0566 0.7048 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6398 -0.5569 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5992 -2.0666 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7899 2.3809 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1848 1.3255 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1358 -1.8045 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3287 -0.2048 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8649 -2.4180 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2491 1.8441 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4484 -2.6321 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6404 -1.0390 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7073 -2.2530 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2954 -2.6561 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6787 1.5743 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7157 -0.6692 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8703 4.2871 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 35 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
4 6 2 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
7 22 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 19 1 0 0 0 0
13 27 1 0 0 0 0
14 20 2 0 0 0 0
14 28 1 0 0 0 0
15 18 2 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,5-diphenylpyrazol-1-yl)acetic acid
4.2 InChl
InChI=1S/C17H14N2O2/c20-17(21)12-19-16(14-9-5-2-6-10-14)11-15(18-19)13-7-3-1-4-8-13/h1-11H,12H2,(H,20,21)
4.3 InChlKey
IIHJYPFNYZEWPS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=NN2CC(=O)O)C3=CC=CC=C3
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
