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
-0.2530 -1.3765 0.8248 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1430 2.2721 2.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9533 -3.1303 1.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7467 0.9334 0.3231 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9695 -0.8638 -1.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3840 0.7508 -2.5732 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1005 0.9470 0.1125 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9860 -0.1191 0.8011 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2313 0.3340 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0618 -0.9930 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2944 2.3400 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3177 -0.3159 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5008 0.8663 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 0.0388 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1333 -1.8333 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4172 -1.3031 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9823 0.5827 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4349 0.4044 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4293 -1.2174 -0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5267 0.4144 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6635 0.2230 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6581 -1.3990 -1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7753 -0.6789 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9546 0.9257 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9733 2.1980 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2663 0.9688 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1763 0.1128 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2974 2.7167 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4402 3.0470 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6367 1.8976 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2842 -1.9350 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6505 0.0847 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9939 1.6444 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3533 1.1088 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 -1.7808 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8821 0.9407 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4937 -0.6411 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2782 3.1705 2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7306 -2.1024 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8236 -3.5480 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0262 1.9878 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6331 0.3658 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8568 -1.5226 -2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7953 1.2771 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1291 2.0777 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1306 2.8718 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8744 2.6370 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 38 1 0 0 0 0
3 15 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 43 1 0 0 0 0
6 24 1 0 0 0 0
6 44 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 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 22 2 0 0 0 0
19 35 1 0 0 0 0
20 24 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 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
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,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-7-ol
4.2 InChl
InChI=1S/C19H22O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h4-5,7-9,14,18,20-23H,2-3,6,10H2,1H3/t14-,18+/m0/s1
4.3 InChlKey
PKORXOLYTWDULG-KBXCAEBGSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)CCCO)O)CO)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)CCCO)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 |
| 连翘 |
Weeping Forsythia Capsule |
Fructus Forsythiae |
7. 相关靶点
8. 相关疾病
