3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
3.4897 -2.0397 -1.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0022 -4.6514 0.9395 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2848 -4.7522 -1.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 1.5872 0.7332 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9602 1.9889 -0.1228 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2346 0.3579 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4217 -0.0724 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8234 0.9696 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6867 -0.2781 2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0900 2.4137 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0335 -1.3333 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2464 2.3312 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0122 1.0238 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3522 0.0725 3.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9973 3.3271 2.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3706 1.3894 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3234 3.1723 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7305 -2.4624 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9312 -1.4295 2.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0742 4.1682 2.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1834 1.5662 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9827 0.5331 -2.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2372 4.0907 1.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8766 0.1136 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9826 1.7657 -2.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3251 -3.6874 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5258 -2.6545 2.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3340 1.6183 -1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1333 0.5854 -3.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2226 -3.7835 1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9954 -0.7919 -1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1013 0.8603 -3.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3090 1.1279 -2.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6076 -0.4184 -2.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2605 -2.6050 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1894 -4.1031 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6498 -1.3684 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 -0.0015 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4263 1.1478 3.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0469 -0.4350 4.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6637 -0.2427 3.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0964 3.4020 2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2385 3.1268 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0321 -2.4047 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1793 -0.5588 2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0069 4.8839 3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2188 1.9519 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0739 0.1070 -2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0756 4.7457 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2170 -0.1421 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5851 2.7582 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0888 -4.5666 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2249 -2.7294 3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2496 2.0405 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1140 0.2034 -4.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6855 -4.7374 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7986 1.1507 -4.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2049 1.1684 -3.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6971 -1.1197 -3.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2991 -2.2802 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0930 -2.3392 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9519 -5.6302 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
1 35 1 0 0 0 0
2 36 1 0 0 0 0
2 62 1 0 0 0 0
3 36 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 8 2 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 21 2 0 0 0 0
13 22 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 20 1 0 0 0 0
15 42 1 0 0 0 0
16 24 2 0 0 0 0
16 25 1 0 0 0 0
17 23 1 0 0 0 0
17 43 1 0 0 0 0
18 26 1 0 0 0 0
18 44 1 0 0 0 0
19 27 2 0 0 0 0
19 45 1 0 0 0 0
20 23 2 0 0 0 0
20 46 1 0 0 0 0
21 28 1 0 0 0 0
21 47 1 0 0 0 0
22 29 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 31 1 0 0 0 0
24 50 1 0 0 0 0
25 32 2 0 0 0 0
25 51 1 0 0 0 0
26 30 2 0 0 0 0
26 52 1 0 0 0 0
27 30 1 0 0 0 0
27 53 1 0 0 0 0
28 33 2 0 0 0 0
28 54 1 0 0 0 0
29 33 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
31 34 2 0 0 0 0
32 34 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
35 36 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[2-(5-ethyl-3,4-diphenylpyrazol-1-yl)phenyl]phenoxy]acetic acid
4.2 InChl
InChI=1S/C31H26N2O3/c1-2-27-30(22-12-5-3-6-13-22)31(23-14-7-4-8-15-23)32-33(27)28-19-10-9-18-26(28)24-16-11-17-25(20-24)36-21-29(34)35/h3-20H,2,21H2,1H3,(H,34,35)
4.3 InChlKey
SJRVJRYZAQYCEE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(C(=NN1C2=CC=CC=C2C3=CC(=CC=C3)OCC(=O)O)C4=CC=CC=C4)C5=CC=CC=C5
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
