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
-1.0144 1.2307 -1.9701 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9247 1.3244 -2.1148 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1555 2.2445 0.0828 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3027 -0.4484 1.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6994 -2.2583 -0.4226 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 0.1561 1.3204 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4961 -3.1606 0.5493 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3664 -3.6486 -0.6739 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1563 -0.2508 0.2656 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 0.0887 0.4021 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1580 1.2101 0.1361 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2486 -1.0896 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 0.6737 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0386 2.4235 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5968 0.6910 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8030 1.2158 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1719 0.6621 1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3753 0.7888 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0906 1.7464 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4595 1.1930 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8127 -2.5556 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9189 1.7351 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6596 0.2966 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2993 -0.2886 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5316 -3.9799 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9805 1.6064 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2340 -1.5605 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1239 -0.7840 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 2.1308 2.1252 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0723 2.9251 0.9678 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8151 3.1650 0.8543 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2538 -1.2360 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8523 0.2566 2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4483 2.1681 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1046 1.1858 2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1637 -1.9620 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3452 0.3302 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6717 -0.7232 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6826 -4.8455 0.9822 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
M ISO 3 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-4,4,4-trideuterio-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/i1D3
4.3 InChlKey
BCEHBSKCWLPMDN-QLWAGJNOSA-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
[2H]C([2H])([2H])[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
