3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
1.6022 -0.6999 0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8990 0.8722 -0.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8339 2.4621 0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2632 -2.6482 -0.3425 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9543 -0.2313 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5685 0.2517 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6069 1.3169 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3950 -0.0579 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0130 1.5063 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8722 -0.6720 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9800 0.1907 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4232 -1.0546 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2320 -1.0711 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5053 2.1637 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7806 1.5868 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9024 -2.1309 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3728 -0.2687 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9525 -2.9309 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8699 -1.4851 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3611 2.9000 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5470 2.4462 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3415 -0.4506 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8126 -1.9544 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4738 -1.3522 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2855 -1.3663 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6147 -1.9756 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0133 -0.4836 -2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3813 3.2425 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0508 -2.6322 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7966 0.5020 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1148 0.4735 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8251 -4.0076 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9384 -1.6638 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6555 2.0552 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6302 3.5202 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2485 3.5076 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 5 1 0 0 0 0
2 30 1 0 0 0 0
3 15 1 0 0 0 0
3 20 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 10 2 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(5-methoxyfuro[3,2-i][3]benzoxepin-2-yl)propan-2-ol
4.2 InChl
InChI=1S/C16H16O4/c1-16(2,17)14-9-10-8-13(18-3)11-4-6-19-7-5-12(11)15(10)20-14/h4-9,17H,1-3H3
4.3 InChlKey
KXZSEWYHQCKWLI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC2=CC(=C3C=COC=CC3=C2O1)OC)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
