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
-2.5366 2.1185 -1.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6804 -2.2971 -1.1017 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3683 -3.1355 0.9003 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6457 -0.3586 1.7043 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9186 4.3539 -0.5006 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7476 -2.0583 -0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3504 0.2370 -1.0541 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2003 1.7900 -1.1379 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3100 -0.2126 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3072 2.4635 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0055 -0.3713 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5707 0.6121 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2671 2.3717 -2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9341 1.9284 1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9190 -1.4751 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4244 0.1598 2.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7101 -0.0830 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5585 -1.2243 -1.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7742 -1.9116 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3199 3.7757 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0253 -1.0959 2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9675 -0.6476 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8161 -1.7887 -1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5205 -1.5005 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5524 -2.1722 -2.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 0.5218 2.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7274 -0.1037 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7739 2.0238 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2158 1.9060 -3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1459 3.4532 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9985 2.4400 2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6325 0.7796 3.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2629 0.5645 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0225 -1.4592 -2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 4.2247 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6869 -1.4255 2.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2350 -2.4515 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2007 2.4847 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9246 -3.2656 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4826 -2.7145 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7796 -1.1256 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0622 -2.6209 -3.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9672 -2.6188 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0852 0.0913 3.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8599 1.5193 2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6925 0.6424 3.4774 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 15 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 43 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 2 0 0 0 0
9 15 1 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 1 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 2 0 0 0 0
16 21 2 0 0 0 0
16 32 1 0 0 0 0
17 22 1 0 0 0 0
17 33 1 0 0 0 0
18 23 2 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
20 35 1 0 0 0 0
21 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 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 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)-5-methoxy-3,4-dihydronaphthalene-2-carbaldehyde
4.2 InChl
InChI=1S/C20H20O6/c1-25-17-8-12(3-5-15(17)23)18-14(10-22)13(9-21)7-11-4-6-16(24)20(26-2)19(11)18/h3-9,14,18,22-24H,10H2,1-2H3/t14-,18+/m0/s1
4.3 InChlKey
ZLCZJORNMCGOTR-KBXCAEBGSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(C(=CC3=C2C(=C(C=C3)O)OC)C=O)CO)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H](C(=CC3=C2C(=C(C=C3)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 黄精种子 |
Negundo Chastetree Seed |
Vitex negundo |
7. 相关靶点
8. 相关疾病
