3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
0.0111 -0.4026 0.0544 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9691 2.0132 1.9963 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4536 -1.9637 2.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1762 -0.0823 0.3562 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4898 -2.7390 -0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9698 0.0076 -2.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2913 1.9620 0.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6185 0.1621 1.2183 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5119 1.3499 0.8151 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7051 0.9915 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3721 -0.9326 1.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9082 0.6162 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 1.0358 -1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3536 -0.3512 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0074 0.2850 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7003 0.7048 -2.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1045 -1.5234 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9034 0.3293 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9948 0.8874 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4965 -1.4571 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1375 -0.2185 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3867 0.9538 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5890 -0.1500 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1982 -0.1015 1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1380 -3.2599 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3154 0.9323 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8089 0.9509 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1526 0.5284 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9155 2.0865 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8354 -0.5519 2.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1319 -1.4022 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9405 0.5888 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6688 1.3246 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1848 2.3025 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6053 0.7429 -3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4278 1.8114 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0716 -2.3780 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9583 -2.6465 2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8427 1.9386 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1188 -1.0647 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7135 0.0946 -3.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5019 -0.8440 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0372 0.8970 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2036 -0.4134 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6541 -4.2294 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4358 -2.5913 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0323 -3.4036 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8316 1.8587 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1328 1.1841 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2470 -0.0065 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2607 1.9666 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 34 1 0 0 0 0
3 11 1 0 0 0 0
3 38 1 0 0 0 0
4 15 1 0 0 0 0
4 24 1 0 0 0 0
5 17 1 0 0 0 0
5 25 1 0 0 0 0
6 18 1 0 0 0 0
6 41 1 0 0 0 0
7 27 1 0 0 0 0
7 51 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 16 2 0 0 0 0
13 33 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 39 1 0 0 0 0
23 26 2 0 0 0 0
23 40 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 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
26 27 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol
4.2 InChl
InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20-/m0/s1
4.3 InChlKey
FYEZJIXULOZDRT-LOKQZNEXSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CCO)OC(CO)C(C2=CC(=C(C=C2)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/CO)O[C@@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)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
