3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
2.2604 3.1715 2.2702 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2514 3.0125 -2.4708 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0166 4.4645 -0.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4698 -0.4597 0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1502 0.5112 -0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6233 -2.8199 0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8304 0.8241 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3420 -0.9085 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3159 0.8449 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8115 -0.8307 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1229 -0.8391 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5685 0.5876 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4517 -0.9916 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4518 -1.0653 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5618 -1.5966 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1094 -1.3703 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1094 -1.4438 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9545 -1.9887 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9786 -1.0487 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2632 -3.3438 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7293 0.3776 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2845 -1.5117 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6010 -3.7042 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6073 1.0238 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6117 1.1049 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3722 2.4783 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3677 2.3972 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2502 3.1244 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2520 1.0161 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6038 1.6361 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1816 -0.2841 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 -1.9486 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5001 0.1433 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5647 1.8492 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4312 -1.0811 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0120 -1.5863 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8288 1.5993 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8395 -0.1156 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1912 0.3740 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9606 -0.8339 2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9384 -0.9421 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3981 -1.4876 2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3999 -1.6131 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4941 -4.1094 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1314 -0.8316 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8947 -4.7482 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6963 0.4725 -2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7042 0.6170 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9618 4.7361 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 27 1 0 0 0 0
3 28 1 0 0 0 0
3 49 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 22 2 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
14 17 2 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 27 1 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl]phenol
4.2 InChl
InChI=1S/C22H21F2N3O/c1-26-8-10-27(11-9-26)17-4-2-15(3-5-17)18-6-7-25-14-19(18)16-12-20(23)22(28)21(24)13-16/h2-7,12-14,28H,8-11H2,1H3
4.3 InChlKey
IKUFKDGKRLMXEX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC=C(C=C2)C3=C(C=NC=C3)C4=CC(=C(C(=C4)F)O)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
