3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-3.1818 0.9916 -0.5626 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.6821 1.1724 0.0921 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5374 -0.2983 1.2286 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2753 1.8308 1.6245 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3078 2.0259 -1.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0984 2.7063 -0.3583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9259 0.8400 0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2256 -1.8608 0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2058 -2.0542 -1.7470 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 0.3848 0.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8037 -1.8895 0.4209 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3821 -3.7842 -0.2796 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2768 -0.1996 -1.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1822 2.3251 -1.1297 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9070 -0.3577 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5273 0.9687 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2657 1.3572 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2718 -0.7754 -1.1165 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6858 0.4408 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9621 -1.3062 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3270 -0.9092 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3963 3.1236 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2607 -0.8600 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1069 -3.1534 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4689 0.9201 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3716 0.4566 1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4696 1.8927 2.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0408 -3.9878 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6784 -0.0886 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 -2.3511 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8338 3.8067 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2702 3.6608 -1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0817 -2.2374 -2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6969 -3.0909 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4611 -3.7920 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3565 0.1063 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0146 -0.1767 2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8086 2.5413 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4879 2.2632 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1659 1.9843 2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9680 -4.5351 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2956 -3.0308 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4171 -4.5825 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 2 0 0 0 0
1 14 2 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 19 1 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
9 18 1 0 0 0 0
9 33 1 0 0 0 0
10 23 1 0 0 0 0
10 26 1 0 0 0 0
11 23 2 0 0 0 0
12 24 1 0 0 0 0
12 28 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 17 2 0 0 0 0
17 19 1 0 0 0 0
18 23 1 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
26 27 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-hydroxy-2-[6-(methoxymethoxy)-7-(trifluoromethylsulfonyloxy)-1,3-benzodioxol-4-yl]acetate
4.2 InChl
InChI=1S/C14H15F3O10S/c1-3-23-13(19)9(18)7-4-8(24-5-22-2)11(12-10(7)25-6-26-12)27-28(20,21)14(15,16)17/h4,9,18H,3,5-6H2,1-2H3
4.3 InChlKey
FKRGLWANGWXCFZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(C1=CC(=C(C2=C1OCO2)OS(=O)(=O)C(F)(F)F)OCOC)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
