3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-2.1697 -2.2138 2.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3208 1.9187 0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7192 2.6841 -1.9217 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9493 1.7419 1.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1877 1.4346 0.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2553 -2.5609 -0.6520 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3060 -1.0944 -1.1594 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1150 -2.6155 0.8440 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9339 -0.3111 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4197 -1.8810 1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7473 -0.6858 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6801 -3.4076 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6199 -0.4118 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1675 -4.0458 1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2792 0.8334 -1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8848 0.0671 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6874 0.3617 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7349 -0.5703 -1.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4102 1.5815 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2125 1.1975 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8870 0.9855 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 0.0534 -1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 0.8313 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1495 2.9796 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6374 3.1277 1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2545 -3.0052 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2939 -1.1361 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6593 -2.0926 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 -3.1048 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 -3.3183 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6107 -4.4694 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0366 -4.5946 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7390 -4.5998 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2450 -4.0390 2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6600 1.1426 -2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5238 -0.2148 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8342 0.4890 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 -1.1756 -2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8060 -0.0712 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5520 3.0577 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8299 2.5840 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1120 3.4824 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4198 3.7086 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0737 1.8980 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5970 3.2564 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3088 3.6128 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7675 3.6004 2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 40 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 44 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
11 16 2 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 20 2 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
4.2 InChl
InChI=1S/C20H22O5/c1-10-11(2)20(23)14-9-18(25-4)16(22)8-13(14)19(10)12-5-6-15(21)17(7-12)24-3/h5-11,19,21-22H,1-4H3/t10-,11+,19-/m1/s1
4.3 InChlKey
WFNWOPFVZGRWFA-RMDKCXRXSA-N
4.4 Canonical SMILES
CC1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C=C3)O)OC)O)OC)C
4.5 lsomeric SMILES
C[C@@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)O)OC)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
