3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-4.0982 -1.9989 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6249 0.2139 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3593 -1.3025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0686 -2.6147 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7395 -0.4901 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6834 0.9515 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8247 -1.3367 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6947 -0.8956 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2670 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6563 1.6490 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6572 1.6479 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3492 -0.6963 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3496 -0.6969 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2055 -0.9552 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6032 3.0429 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 3.0418 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6838 -0.2906 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6841 -0.2914 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5769 3.7392 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7720 -3.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6765 1.1210 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6779 1.1193 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8402 -0.8507 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8407 -0.8519 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5820 3.5860 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5834 3.5841 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2033 -0.1321 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2038 -0.1336 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5354 4.8244 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3903 0.2279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0260 -1.6801 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 32 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 22 1 0 0 0 0
11 16 2 0 0 0 0
11 23 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 18 2 0 0 0 0
13 25 1 0 0 0 0
15 19 2 0 0 0 0
15 26 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
17 20 2 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5-diphenylpyrazole-4-carboxylic acid
4.2 InChl
InChI=1S/C16H12N2O2/c19-16(20)14-11-17-18(13-9-5-2-6-10-13)15(14)12-7-3-1-4-8-12/h1-11H,(H,19,20)
4.3 InChlKey
XFYHUVOWHZCRFB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(C=NN2C3=CC=CC=C3)C(=O)O
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
