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
0.7761 -2.1422 0.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9309 -1.7658 -0.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 -4.0655 0.8566 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5658 3.4330 0.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2560 0.2454 1.7877 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5716 4.0267 -1.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9799 1.6369 0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6785 -2.3205 -0.2907 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8437 -1.3215 -0.1644 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5045 0.1086 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1322 -3.7773 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6912 1.1282 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 0.4065 -1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4950 -1.7504 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3790 2.4459 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6933 1.7242 -2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0117 -0.5534 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 2.7439 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2778 -2.5596 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3108 -0.1655 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0935 -0.9748 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5770 -2.1718 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4482 -0.5705 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0796 3.0443 2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8578 1.4520 2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9427 0.6863 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3412 1.0567 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1699 -2.1472 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2086 -1.3453 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2708 -4.4515 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7672 -3.9888 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0805 0.8400 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8610 -0.3704 -2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6130 -1.8462 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 1.9426 -3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8982 -3.5005 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7448 0.7446 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1286 -4.9985 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1726 -2.8162 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1042 -1.3631 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2402 4.0417 -2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 3.9530 2.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0895 2.6283 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3940 2.3724 2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1166 1.9612 2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7235 1.2521 2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0938 2.1308 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3210 1.5193 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9249 0.1889 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3248 1.7921 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8780 1.8863 0.0398 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,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-WGLWSTOQSA-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
