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
7.3753 0.9599 0.2639 F 0 0 0 0 0 0 0 0 0 0 0 0
7.3051 -0.3862 -1.4352 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4173 -1.1907 0.5817 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1234 -0.5643 -1.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2959 -0.6539 0.7153 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1624 -0.3336 0.1650 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5246 -1.4996 0.3740 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6821 2.0153 -0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9587 0.2337 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3244 0.7365 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0288 1.1344 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7654 -1.1486 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3863 0.6741 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5540 -0.3036 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7195 2.4772 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7857 -2.1914 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3854 2.8476 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3138 -1.2362 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1865 0.6578 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1120 0.2735 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9744 0.6282 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3384 -0.2459 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 -1.2074 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5786 0.6868 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4257 -0.1732 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2882 0.1817 1.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0139 -0.2190 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8268 -0.2143 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0320 -1.9386 -2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4981 3.2314 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3325 -3.1818 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3679 -1.9890 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4688 -2.2467 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1301 3.8903 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8511 -1.9911 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6453 1.3697 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6617 0.3053 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4224 0.9359 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2797 -1.9410 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0628 1.4317 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7340 0.1505 2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5332 -0.6180 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6428 -2.0939 -3.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4134 -2.5800 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9961 -2.2047 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 27 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 12 2 0 0 0 0
8 10 2 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 23 1 0 0 0 0
18 35 1 0 0 0 0
19 24 2 0 0 0 0
19 36 1 0 0 0 0
20 25 1 0 0 0 0
20 37 1 0 0 0 0
21 26 2 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 28 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-4-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]phenol
4.2 InChl
InChI=1S/C21H16F3N3O2/c1-12-19-16(13-3-8-17(28)18(11-13)29-2)9-10-25-20(19)27(26-12)15-6-4-14(5-7-15)21(22,23)24/h3-11,28H,1-2H3
4.3 InChlKey
YBRHGNCGFMRGSV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C2=NC=CC(=C12)C3=CC(=C(C=C3)O)OC)C4=CC=C(C=C4)C(F)(F)F
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
