3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-1.5933 0.8715 0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6357 0.2560 -1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6960 -2.5304 0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3215 2.5282 -0.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6260 -0.0897 0.5663 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8995 0.2756 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1176 -1.4908 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6623 -1.2274 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4242 0.1402 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3780 1.6798 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0019 -0.7508 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8617 0.6909 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3818 -2.1231 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9390 -0.2141 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6797 -1.6108 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9941 2.1515 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3557 0.1732 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0640 2.8924 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8994 1.3549 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1455 -2.9773 -1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7885 -0.0194 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 -1.8168 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4428 -2.2359 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6421 2.4411 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2986 1.9363 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5732 1.7627 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7473 -1.7403 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9315 -0.4615 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2123 -0.8431 1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1990 -3.1925 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4561 0.4956 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0940 2.7055 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0689 -0.5983 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0031 3.9751 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9758 1.4869 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0120 -3.6271 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4478 -2.1365 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3614 -3.5550 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 31 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 7 1 0 0 0 0
5 21 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 12 2 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R)-5-methoxy-2,3-dihydrofuro[3,2-i][3]benzoxepin-2-yl]propan-2-ol
4.2 InChl
InChI=1S/C16H18O4/c1-16(2,17)14-9-10-8-13(18-3)11-4-6-19-7-5-12(11)15(10)20-14/h4-8,14,17H,9H2,1-3H3/t14-/m1/s1
4.3 InChlKey
SOTPZHKVANVGAN-CQSZACIVSA-N
4.4 Canonical SMILES
CC(C)(C1CC2=CC(=C3C=COC=CC3=C2O1)OC)O
4.5 lsomeric SMILES
CC(C)([C@H]1CC2=CC(=C3C=COC=CC3=C2O1)OC)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
