3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-0.9996 1.2212 -1.9654 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8701 1.3731 -2.1001 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1539 2.1719 0.0905 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2829 -0.4647 1.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6493 -2.2307 -0.4379 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 0.1732 1.3242 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2755 -3.2364 0.3458 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3465 -3.5614 -0.5698 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1028 -0.2105 0.2737 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 0.0832 0.3958 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1314 1.2132 0.1432 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2421 -1.0819 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3688 0.6549 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 2.4174 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5737 0.7041 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7896 1.1878 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1569 0.6066 1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3202 0.8303 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0825 1.7060 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4496 1.1249 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8655 -2.4114 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9125 1.6745 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6070 0.3450 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2419 -0.2638 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3454 -4.0265 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9522 1.6211 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2517 -1.5041 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1182 -0.7585 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1099 2.1166 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0320 2.9149 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7739 3.1654 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2405 -1.2769 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8345 0.1958 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4430 2.1335 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0960 1.1023 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3514 -1.7188 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2955 0.3907 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6135 -0.7054 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3975 -4.9707 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 18 1 0 0 0 0
3 22 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 21 1 0 0 0 0
6 15 2 0 0 0 0
6 24 1 0 0 0 0
7 25 2 0 0 0 0
8 21 2 0 0 0 0
8 25 1 0 0 0 0
9 23 1 0 0 0 0
9 24 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 23 2 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
4.2 InChl
InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
4.3 InChlKey
BCEHBSKCWLPMDN-MGPLVRAMSA-N
4.4 Canonical SMILES
CC(C1=NC=NC=C1F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
4.5 lsomeric SMILES
C[C@@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
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
