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
-1.0480 1.1373 -2.0846 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1579 2.0321 0.0827 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4888 -0.2963 1.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4490 -2.2183 -0.3810 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1677 0.4168 1.0939 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0175 -3.1820 0.4466 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1064 -3.6423 -0.3639 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2727 0.0641 -0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1875 0.1662 0.2932 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2043 1.3224 -0.0657 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3845 -1.0471 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2616 0.6741 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0588 2.5728 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6668 0.8742 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7938 1.1335 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0456 0.6733 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3965 0.9556 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 1.5922 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3618 1.1322 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6911 -2.4994 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8940 1.5917 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7071 0.5323 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4581 0.0343 1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0561 -4.0199 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9761 1.6594 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4129 -1.4244 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2011 -0.7864 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2246 2.3369 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0656 3.0219 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7895 3.3389 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0278 -1.0990 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6699 0.3314 2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9837 1.3239 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5244 1.9495 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9725 1.1334 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2301 -1.8647 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3585 0.5585 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8859 -0.3378 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0477 -4.9338 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 21 1 0 0 0 0
3 9 1 0 0 0 0
3 31 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 14 2 0 0 0 0
5 23 1 0 0 0 0
6 24 2 0 0 0 0
7 20 2 0 0 0 0
7 24 1 0 0 0 0
8 22 1 0 0 0 0
8 23 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 32 1 0 0 0 0
17 22 2 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 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-pyrimidin-4-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
4.2 InChl
InChI=1S/C16H15F2N5O/c1-11(15-4-5-19-8-21-15)16(24,7-23-10-20-9-22-23)13-3-2-12(17)6-14(13)18/h2-6,8-11,24H,7H2,1H3/t11-,16+/m0/s1
4.3 InChlKey
ZVQLILUCRUIFNH-MEDUHNTESA-N
4.4 Canonical SMILES
CC(C1=NC=NC=C1)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
4.5 lsomeric SMILES
C[C@@H](C1=NC=NC=C1)[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
