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
-2.2260 -2.4403 1.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7664 2.9897 -1.2410 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2739 1.9950 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0627 1.2908 1.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 1.1249 0.1838 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0132 -2.4999 -0.9130 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1067 -0.9795 -1.2137 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2694 -2.7512 0.5820 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0671 -0.2094 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5163 -2.0121 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8323 -0.7001 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0142 -3.1735 -1.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4731 -0.4116 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3607 -4.2406 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3985 1.0418 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9095 0.0453 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6478 0.1869 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5282 -0.4984 -1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4693 1.7819 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2245 1.2830 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8953 0.7060 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7755 0.0207 -1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9592 0.6228 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1291 4.1356 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8131 2.6925 2.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9804 -2.9640 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0269 -0.8639 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5631 -2.3476 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9826 -4.2629 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0375 -2.8448 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7931 -2.9467 -2.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2771 -4.6941 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4996 -4.7881 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3723 -4.3860 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8158 1.4406 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5063 -0.3312 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8429 0.2541 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3971 -0.9672 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6004 -0.0479 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6796 1.4958 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4012 4.2500 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4689 5.0192 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0419 4.0576 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1425 1.4674 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7641 2.9075 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4655 3.2463 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0228 3.0154 3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 20 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)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
4.2 InChl
InChI=1S/C20H22O5/c1-10-11(2)20(23)14-8-16(22)18(25-4)9-13(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
PSFZYOUCEGTRJM-RMDKCXRXSA-N
4.4 Canonical SMILES
CC1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C=C3)O)OC)OC)O)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)OC)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 翼梗五味子 |
Henry Magnoliavine |
Schisandra henryi |
7. 相关靶点
8. 相关疾病
