3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-6.5482 1.9546 -0.1666 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.3201 -0.1170 2.0689 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4982 -4.1542 0.8922 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1209 1.0917 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5836 -1.6232 -0.5207 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2398 0.4101 -0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4486 0.8983 0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6527 -1.1090 -0.3089 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4913 2.3654 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6852 -0.1529 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2612 -0.4999 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8576 -0.2988 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7750 -1.7681 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5344 -2.6926 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3438 3.5019 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1545 2.6213 1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1995 0.2302 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7563 -0.4121 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7286 -3.5380 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8894 0.3026 0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8060 0.6717 -1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 -0.9405 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1858 0.8163 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1025 1.1850 -1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7924 1.2574 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5643 2.3652 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2602 -2.7242 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1364 -3.3115 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4887 -2.2806 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5885 3.3219 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8044 4.4535 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2850 3.6195 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6359 3.5782 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5055 1.8343 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0606 2.6455 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4674 -4.3234 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0666 -2.9241 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2812 0.6221 -2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6914 -0.4712 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6339 -0.7528 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1143 -2.0210 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7092 0.8659 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5607 1.5247 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6667 -4.6831 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
3 19 1 0 0 0 0
3 44 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 11 1 0 0 0 0
6 12 2 0 0 0 0
7 18 2 0 0 0 0
8 10 2 0 0 0 0
8 18 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
11 13 2 0 0 0 0
12 17 1 0 0 0 0
13 27 1 0 0 0 0
14 19 1 0 0 0 0
14 28 1 0 0 0 0
14 29 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 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(4-bromo-2-fluorophenyl)-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)imidazol-1-yl]ethanol
4.2 InChl
InChI=1S/C17H19BrFN5O/c1-10(2)24-17(20-11(3)22-24)15-9-23(6-7-25)16(21-15)13-5-4-12(18)8-14(13)19/h4-5,8-10,25H,6-7H2,1-3H3
4.3 InChlKey
MXQLKKJIZSLULM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C(=N1)C2=CN(C(=N2)C3=C(C=C(C=C3)Br)F)CCO)C(C)C
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
