3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
1.5731 3.8506 -1.7039 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1901 -0.2465 1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1343 0.5563 -1.3416 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9660 -1.3068 0.8359 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6673 -0.1271 -0.3175 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2433 -1.6427 1.4653 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7726 0.2736 -1.1606 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0383 -0.7130 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4020 -1.2586 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8311 -1.1615 -1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5876 -2.7601 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0050 -2.6675 -1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3629 -3.1445 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9730 0.8082 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7986 1.6559 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0889 1.3412 1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3731 -1.0127 0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7399 3.0366 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0304 2.7219 1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8557 3.5696 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9819 0.1363 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5402 -1.3328 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9727 -0.4420 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3770 -0.1344 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5329 -1.0689 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2159 -0.7231 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5948 -0.6777 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8728 -0.8702 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6011 -3.0503 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8999 -3.3267 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2065 -3.2160 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9088 -2.8986 -2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1546 -2.7064 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4365 -4.2321 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1941 -1.9534 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6998 1.2978 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2185 0.7007 2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1190 3.1370 2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8096 4.6445 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1920 0.8663 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2349 -1.8476 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1745 0.4267 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -0.2786 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 24 2 0 0 0 0
3 7 1 0 0 0 0
3 43 1 0 0 0 0
4 8 1 0 0 0 0
4 17 1 0 0 0 0
4 35 1 0 0 0 0
5 17 1 0 0 0 0
5 21 2 0 0 0 0
6 17 2 0 0 0 0
6 22 1 0 0 0 0
7 24 1 0 0 0 0
7 42 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 37 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[1-(3-fluorophenyl)cyclohexyl]amino]-N-hydroxypyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C17H19FN4O2/c18-14-6-4-5-13(9-14)17(7-2-1-3-8-17)21-16-19-10-12(11-20-16)15(23)22-24/h4-6,9-11,24H,1-3,7-8H2,(H,22,23)(H,19,20,21)
4.3 InChlKey
IYBURCQQEUNLDL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)(C2=CC(=CC=C2)F)NC3=NC=C(C=N3)C(=O)NO
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
