3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
0.4722 1.0663 -0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2174 -0.0762 2.4360 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9497 3.8359 1.6054 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2710 2.8797 -1.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -1.2818 0.8364 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2841 -2.9717 -1.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7579 -1.8075 -1.5455 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3905 -2.4978 0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9524 1.7721 0.8967 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9467 0.8844 1.6683 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9627 0.1632 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5501 3.1039 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8692 0.8047 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6577 -1.0866 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2039 0.7477 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7421 1.7210 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3648 -0.3785 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5937 -1.7516 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1399 0.0827 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8348 -1.1671 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6065 0.2714 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1108 1.4544 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7335 -0.6449 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0339 -0.0062 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9032 2.8506 -2.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 -2.4654 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6921 -0.8812 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9945 -3.4985 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1660 -1.1229 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1187 2.0024 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4852 1.4827 2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8140 3.6996 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4112 2.9630 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7036 -1.5223 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4545 1.7201 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6377 0.4105 3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1031 0.5493 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7825 2.1776 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1406 -1.5683 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3255 4.6764 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6067 0.5571 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5550 -1.2539 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1737 -1.4435 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5420 3.8442 -3.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7689 2.6046 -3.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 2.1264 -2.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2981 -3.0615 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5729 -3.0771 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8002 -2.2397 2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 -3.6869 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1937 -2.8704 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9172 -4.4694 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6261 -0.8808 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6470 -0.5257 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3535 -2.6318 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 36 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 16 1 0 0 0 0
4 25 1 0 0 0 0
5 17 1 0 0 0 0
5 26 1 0 0 0 0
6 18 1 0 0 0 0
6 28 1 0 0 0 0
7 20 1 0 0 0 0
7 42 1 0 0 0 0
8 29 1 0 0 0 0
8 55 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 22 1 0 0 0 0
17 23 2 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 27 2 0 0 0 0
24 41 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 29 1 0 0 0 0
27 43 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 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]-2,6-dimethoxyphenoxy]propane-1,3-diol
4.2 InChl
InChI=1S/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+/t19-,20+/m1/s1
4.3 InChlKey
JVQPMSYMHZSFNV-UHDDOPSISA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C=CCO
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O[C@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)/C=C/CO
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
