3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
-0.2063 0.5960 -2.0096 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.8942 -2.5170 0.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1956 -1.2042 -0.5922 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5771 0.7029 1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8386 1.2054 -0.3622 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1266 -0.4361 0.1348 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0874 0.4869 -0.4636 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2678 -0.2392 -0.6940 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4770 -0.5346 1.0806 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0382 1.3261 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6713 -0.1808 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2870 0.8996 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8927 -0.6429 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6520 1.6497 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4149 1.5995 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1581 -1.3740 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2429 1.0659 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4654 2.0890 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9016 1.0206 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3211 2.0437 1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8625 1.5095 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9056 -3.5305 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3416 0.3522 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6259 -0.5482 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3967 -1.1334 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1870 -0.2665 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7285 -1.4245 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2161 -1.1083 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6409 -1.4067 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9386 0.7109 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1687 2.3663 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 -0.3028 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5240 -0.8529 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1619 0.9358 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4763 1.5853 0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9871 -0.0678 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7717 -1.6944 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7794 2.6909 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5182 1.0484 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3724 2.5222 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3519 2.4276 2.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7028 1.5121 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0381 0.1511 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8380 -3.1505 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0608 -3.8719 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5617 -4.3756 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9302 -0.4787 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9854 -1.3693 -2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6734 0.1889 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3566 -1.8849 -1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8348 -2.4806 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8800 -1.1025 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3095 -0.8660 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 16 2 0 0 0 0
4 23 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
7 43 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 47 1 0 0 0 0
9 26 1 0 0 0 0
9 28 2 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[[2-fluoro-3-[(6-methylpyridin-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
4.2 InChl
InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)
4.3 InChlKey
RFUBTTPMWSKEIW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC=C(C=C1)NC(=O)NC2=CC=CC(=C2F)CN3CCN(CC3)C(=O)OC
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
