3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-1.3149 1.2301 -1.9652 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6046 1.4413 -2.1502 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4585 2.1144 0.1418 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0945 -0.4264 1.6938 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0966 -0.4995 0.2719 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.8806 -2.2551 -0.4382 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7926 0.2569 1.2727 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6396 -3.1554 0.5270 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8959 -0.0847 0.2094 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.5097 -3.6920 -0.6762 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1643 0.1097 0.3884 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8823 1.2631 0.1149 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0308 -1.0587 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6003 0.6538 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7394 2.4684 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3358 0.7858 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0896 1.1877 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4145 0.6133 1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0948 0.9115 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3930 1.6811 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7177 1.1070 1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9934 -2.5813 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2070 1.6408 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3997 0.4607 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0694 -0.1691 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6533 -4.0034 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6786 1.6584 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0306 -1.5012 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1151 -0.7522 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9506 2.2067 2.1033 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2614 2.9075 1.0159 H 1 0 0 0 0 0 0 0 0 0 0 0
1.4480 3.2575 0.7822 H 1 0 0 0 0 0 0 0 0 0 0 0
0.1253 0.3001 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0772 0.2023 2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7739 2.0964 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3526 1.0748 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3714 -1.9945 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0990 0.5005 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4801 -0.5990 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7716 -4.8758 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 19 1 0 0 0 0
3 23 1 0 0 0 0
4 11 1 0 0 0 0
4 33 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 22 1 0 0 0 0
7 16 2 0 0 0 0
7 25 1 0 0 0 0
8 26 2 0 0 0 0
9 24 1 0 0 0 0
9 25 2 0 0 0 0
10 22 2 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 24 2 0 0 0 0
20 23 2 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
M CHG 2 5 -1 9 1
M ISO 3 30 2 31 2 32 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-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
4.2 InChl
InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1/i1D3
4.3 InChlKey
KPLFPLUCFPRUHU-QLWAGJNOSA-N
4.4 Canonical SMILES
CC(C1=NC=[N+](C=C1F)[O-])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=[N+](C=C1F)[O-])[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
