3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
4.9662 -2.1701 -1.0806 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4862 -1.6274 0.9539 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7672 -0.1934 -0.6564 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4394 4.8013 -0.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8359 -2.5296 -1.9540 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2497 -3.1157 -0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1513 0.1387 2.7689 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7094 2.0746 -0.2062 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4274 0.9095 0.6297 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2283 3.1672 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0923 2.5325 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4817 -0.1777 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9783 0.3682 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0932 4.3757 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3589 3.7553 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5975 -0.8098 -0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2874 -0.4999 1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6654 -0.1499 1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5244 0.4125 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5621 -1.7910 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3694 -2.1256 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2568 -1.4973 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9544 -0.6452 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8134 -0.0829 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5284 -0.6120 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9064 -3.3664 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9067 -1.1416 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4189 1.2741 1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2730 2.9045 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1454 3.4628 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2662 2.7997 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8307 1.7792 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5639 5.2112 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0569 4.1566 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2872 3.5141 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3689 4.1342 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9903 -0.5588 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2267 -0.1827 2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9912 0.8094 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8980 -1.7688 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4953 -1.0538 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 -0.0544 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7939 -3.1938 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6049 -4.4153 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0783 1.0938 2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 20 1 0 0 0 0
5 26 1 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
7 17 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 22 2 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
19 24 2 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[morpholin-4-yl-[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol
4.2 InChl
InChI=1S/C19H18F3NO4/c20-19(21,22)13-3-1-12(2-4-13)18(23-5-7-25-8-6-23)14-9-16-17(10-15(14)24)27-11-26-16/h1-4,9-10,18,24H,5-8,11H2
4.3 InChlKey
AWQPMEGCCWPTRI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C(C2=CC=C(C=C2)C(F)(F)F)C3=CC4=C(C=C3O)OCO4
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
