3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
0.1705 3.2382 -2.5947 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4682 -1.7640 0.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4945 -2.4109 -1.6001 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 -1.5799 1.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5442 4.0243 1.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6264 -2.5519 -0.2825 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 0.8190 -1.1087 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4594 2.2108 -0.4573 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0829 0.1525 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 2.2805 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3614 -0.0787 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5825 0.4828 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2547 3.3168 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9060 1.4895 1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7388 -0.8257 -1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7184 -0.1734 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7308 -0.4165 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0731 -0.5593 -1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8743 -1.4660 -0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6761 3.2547 1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3622 -1.1413 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8306 -1.2493 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1727 -1.3919 -1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5514 -1.7370 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7293 -1.1844 0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6173 -2.7389 2.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0346 0.9414 -2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5387 2.4076 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0183 4.3150 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3430 3.1948 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1973 1.5669 2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3598 -1.0916 -2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1093 0.0678 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1991 -0.0749 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7903 -0.2989 -2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3370 3.2632 2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7254 -1.7649 -2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1303 3.3930 -2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2353 -2.7813 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9992 -2.7913 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9062 -1.1045 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8029 -0.1942 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5037 -1.8249 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0132 -2.8604 3.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8767 -3.6288 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5286 -2.6415 2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 38 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 39 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 20 2 0 0 0 0
6 24 1 0 0 0 0
6 40 1 0 0 0 0
7 8 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 10 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 14 2 0 0 0 0
10 20 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
16 21 1 0 0 0 0
16 33 1 0 0 0 0
17 22 1 0 0 0 0
17 34 1 0 0 0 0
18 23 2 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
20 36 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-3,4-dihydronaphthalene-2-carbaldehyde
4.2 InChl
InChI=1S/C20H20O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-9,15,20,22-24H,10H2,1-2H3/t15-,20-/m0/s1
4.3 InChlKey
PATMJUOZIPKVAS-YWZLYKJASA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)C=O)CO)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H](C(=CC3=CC(=C(C=C23)O)OC)C=O)CO)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
