3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.0002 -0.1594 0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4857 -1.6198 -1.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4887 -1.5946 1.6380 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1688 -1.3353 0.5782 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1683 -1.3435 -0.5625 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7330 2.0982 0.1970 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7324 2.0951 -0.2251 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8819 0.6853 0.7713 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8809 0.6735 -0.7778 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0906 3.1937 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0896 3.1751 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2898 0.1464 0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2890 0.1357 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7492 -0.4967 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7502 -0.4897 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1374 0.2884 1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1348 0.2608 -1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0507 -0.9957 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0518 -0.9879 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4390 -0.2106 1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4363 -0.2372 -1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8956 -0.8527 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8949 -0.8615 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1003 -0.8040 -2.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1048 -0.7635 2.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3656 2.2136 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3652 2.2240 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5117 0.6396 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5092 0.6119 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1458 3.1365 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9192 4.1845 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 3.1169 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1448 3.1136 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9180 4.1724 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4890 3.0838 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1074 -0.6078 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1098 -0.5876 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 0.7863 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7897 0.7449 -2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0923 -0.0959 2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0882 -0.1356 -2.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3052 -1.7827 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3061 -1.7778 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4259 -1.4503 -3.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9752 -0.2869 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3833 -0.0758 -3.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9791 -0.2528 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3884 -0.0295 3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4318 -1.3972 3.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 42 1 0 0 0 0
5 23 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2R,3R,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
4.2 InChl
InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m1/s1
4.3 InChlKey
GMXMKSFJQLFOSO-IIBDXVJDSA-N
4.4 Canonical SMILES
CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C
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
