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
0.0137 0.4177 -0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0012 -1.5867 2.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3718 2.3657 1.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1608 0.3424 0.4256 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5462 2.6399 -0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0082 -0.1928 -2.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1457 -2.3545 -0.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6112 0.0764 1.2165 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5468 -1.1322 1.0278 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7454 -0.8787 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3160 1.3044 1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9085 -0.3807 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6511 -1.1511 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3470 0.3108 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0130 -0.1477 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7555 -0.9176 -2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1256 1.4269 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9365 -0.4161 -1.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9466 -0.9262 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5131 1.3052 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1176 0.0678 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3343 -1.0480 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5643 -0.0592 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1130 -0.6098 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4170 3.7300 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3025 -1.0531 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7926 -1.1328 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1637 -0.1942 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9821 -1.9667 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7390 1.1064 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 1.6663 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9826 -0.1604 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7355 -1.5404 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2160 -1.8098 2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 -1.1308 -3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3530 -1.8091 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1681 2.1410 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8451 3.1330 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7588 -2.0351 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0834 0.7309 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7719 -0.4362 -3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4530 -1.2517 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6825 -1.2188 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9737 -0.0656 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0858 3.9520 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9600 3.5702 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7872 4.6140 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8351 -1.8489 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2274 -0.3045 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2296 -1.1279 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7943 -2.3292 -1.4238 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
(1R,2R)-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-/m1/s1
4.3 InChlKey
FYEZJIXULOZDRT-FMEUAVTJSA-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
