3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-0.3424 -2.5158 -1.0203 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4928 1.1332 -1.6595 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9782 0.3953 -0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2843 -0.1872 -1.5550 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2875 0.1554 -2.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0613 -0.1888 0.9299 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3783 -0.4302 1.0454 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8026 -0.2904 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2916 -1.0972 -2.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7546 -0.7799 -2.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6928 1.6236 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3987 1.1278 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5789 1.6294 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1671 2.6210 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2387 1.1147 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0532 2.6268 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3473 3.1225 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9257 0.7710 0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9658 1.7715 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3636 0.0940 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4172 0.9281 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8451 -1.2394 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9971 1.2236 0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4707 -1.2544 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9441 0.0286 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8155 -2.3592 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7960 -1.1507 2.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7365 -3.3903 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7172 -2.1816 2.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6874 -3.3014 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8697 -0.7801 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7187 -0.5897 -3.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9783 -2.1152 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1663 -0.0584 -3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4277 -1.5865 -2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0306 0.3640 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1745 3.0106 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 3.0273 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1291 2.8221 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7172 3.8981 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7541 0.4194 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6370 1.9996 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7218 1.2324 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7643 2.2064 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0904 1.1330 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0533 -1.2429 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9233 -2.0243 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5140 -1.5794 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8289 -0.2971 2.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7276 -4.2696 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4554 -2.1142 3.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4044 -4.1042 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6351 -0.2252 -2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 25 1 0 0 0 0
4 53 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
7 18 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 13 2 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 19 2 0 0 0 0
16 17 2 0 0 0 0
16 38 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 26 1 0 0 0 0
22 27 2 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[1-(2-chlorophenyl)-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
4.2 InChl
InChI=1S/C23H23ClN2O4/c1-23(2,22(27)28)29-14-16-13-21(26(25-16)20-9-4-3-8-19(20)24)15-6-5-7-18(12-15)30-17-10-11-17/h3-9,12-13,17H,10-11,14H2,1-2H3,(H,27,28)
4.3 InChlKey
PZHRLEZWTVYGMP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C(=O)O)OCC1=NN(C(=C1)C2=CC(=CC=C2)OC3CC3)C4=CC=CC=C4Cl
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
