3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
0.3643 -2.8457 0.2254 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.8002 -0.5009 2.1573 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2121 -0.2279 -1.1097 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5998 -1.4387 0.9583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2445 -2.9638 0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7310 -3.8974 1.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1160 -3.0404 -1.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 2.3054 0.7384 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6170 -0.1580 -0.7029 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2069 2.9969 0.0862 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0999 -0.9947 0.2096 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7424 4.1696 0.3259 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7174 0.3510 -0.6878 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2466 -0.2372 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5654 0.9505 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1878 -0.1761 -1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2023 -0.2358 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1662 -0.3697 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5930 -0.0997 -1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5208 -0.3676 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9475 -0.0977 -1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8750 2.9888 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5601 0.6382 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9114 -0.2317 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5388 4.1290 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3881 -0.6464 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6208 0.9422 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 0.8367 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0496 -0.9702 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0138 0.7625 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8974 0.0099 -2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2711 -0.4715 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2531 0.0089 -2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7541 2.6148 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 1.3867 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9997 4.9497 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1094 -1.1350 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6320 -3.7386 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7592 -4.8545 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
2 18 1 0 0 0 0
3 24 1 0 0 0 0
4 14 1 0 0 0 0
5 38 1 0 0 0 0
6 39 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 23 1 0 0 0 0
10 25 2 0 0 0 0
11 26 2 0 0 0 0
12 22 2 0 0 0 0
12 25 1 0 0 0 0
13 23 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 24 2 0 0 0 0
20 32 1 0 0 0 0
21 24 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate
4.2 InChl
InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24)
4.3 InChlKey
GHJWNRRCRIGGIO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)OP(=O)(O)O
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
