3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
2.1239 2.0314 2.6013 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9913 -3.0888 -0.6349 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1227 -0.2103 -0.9511 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9810 0.6398 -1.8283 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8029 0.6929 -0.2247 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8307 1.8475 -2.3980 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8195 -1.2957 0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1073 1.6079 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2526 1.3323 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2346 1.4636 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5537 0.9028 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1580 1.1918 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0487 0.3614 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7689 -0.1258 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2781 2.1645 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0819 1.8891 1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8396 -1.1485 -1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0429 -0.8858 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8357 1.3711 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1835 2.3051 2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7604 2.3463 -1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1857 -2.4347 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2160 -1.5760 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7734 -2.4611 0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1280 -2.7705 0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8871 -3.2285 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4257 -2.9217 1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2738 0.7729 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1035 -0.8002 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2576 2.4936 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1995 -1.3650 -2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7463 -0.6543 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1204 2.1793 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3162 2.7382 3.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4132 3.3326 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7429 0.0566 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7885 -2.2281 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7432 -3.1087 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1879 -1.2185 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0250 -3.3423 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8058 -4.1585 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3917 -3.0005 2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1925 -3.8975 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3531 -2.2176 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2556 -3.9025 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 22 1 0 0 0 0
2 45 1 0 0 0 0
3 5 1 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 36 1 0 0 0 0
5 19 2 0 0 0 0
6 21 2 0 0 0 0
7 18 1 0 0 0 0
7 24 2 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 13 2 0 0 0 0
10 21 1 0 0 0 0
11 14 2 0 0 0 0
11 19 1 0 0 0 0
12 28 1 0 0 0 0
13 18 1 0 0 0 0
14 29 1 0 0 0 0
15 20 2 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 23 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 26 2 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[2-fluoro-5-[5-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethanol
4.2 InChl
InChI=1S/C20H18FN5O/c1-13-3-2-4-19(24-13)20-17(11-22-25-20)14-5-6-18(21)16(9-14)15-10-23-26(12-15)7-8-27/h2-6,9-12,27H,7-8H2,1H3,(H,22,25)
4.3 InChlKey
JQGOCCALXFSRHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=CC=C1)C2=C(C=NN2)C3=CC(=C(C=C3)F)C4=CN(N=C4)CCO
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
