3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 78 0 1 0 0 0 0 0999 V2000
3.7468 -0.4584 0.5457 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1769 1.2668 0.6008 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8648 2.2096 0.3808 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2981 -0.5547 -0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1436 3.0577 -0.3651 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0173 -3.1716 0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0092 1.6907 -1.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 3.4869 -1.3594 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4732 -3.9731 -0.9292 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4579 -4.3272 1.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1815 -0.6974 -1.8704 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4448 3.4726 0.4699 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9068 -1.6650 -0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8505 1.3639 -0.1637 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1263 -0.0657 0.3026 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4786 1.8450 0.3092 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9459 -0.9821 -0.0279 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3926 0.8129 0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0468 0.8288 -0.1373 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1478 -2.3870 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0587 1.8973 -0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6463 -0.5502 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4724 3.3260 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7431 -1.6430 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1797 -0.7281 1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2868 1.3939 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3740 -2.9137 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1896 -1.9987 2.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0924 -3.0916 1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8723 0.1908 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0049 2.2943 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1760 -0.1119 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3088 1.9915 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8943 0.7884 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9591 -3.7053 -2.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2542 0.4734 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8533 -1.9034 -2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2471 4.3363 1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8064 -0.7609 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2074 -1.0380 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9394 1.4436 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3231 -0.0699 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5006 2.0750 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8042 -1.0676 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2858 0.7306 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2898 0.7617 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2269 -2.3643 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0406 -2.8615 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5338 1.8152 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8001 2.1740 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1288 -0.5681 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1107 2.8737 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1574 3.5511 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3183 4.0755 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1628 -4.0583 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1136 -1.4479 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1091 0.1081 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5492 -2.1235 3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5163 4.3949 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6635 -1.0256 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9104 2.6551 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7553 -4.2582 2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2920 -3.0346 -2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9677 -4.6578 -2.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9925 -3.3422 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8640 1.3181 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1585 -2.4894 -2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7308 -1.7076 -2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0905 -2.5111 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6440 5.2240 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4943 3.8776 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1352 4.6814 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2327 -1.6421 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1982 -1.7149 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7412 -0.1233 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8060 -1.8520 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 50 1 0 0 0 0
4 15 1 0 0 0 0
4 51 1 0 0 0 0
5 16 1 0 0 0 0
5 52 1 0 0 0 0
6 20 1 0 0 0 0
6 55 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 23 1 0 0 0 0
8 59 1 0 0 0 0
9 27 1 0 0 0 0
9 35 1 0 0 0 0
10 29 1 0 0 0 0
10 62 1 0 0 0 0
11 30 1 0 0 0 0
11 37 1 0 0 0 0
12 31 1 0 0 0 0
12 38 1 0 0 0 0
13 40 1 0 0 0 0
13 76 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 27 1 0 0 0 0
24 56 1 0 0 0 0
25 28 2 0 0 0 0
25 57 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
32 60 1 0 0 0 0
33 34 1 0 0 0 0
33 61 1 0 0 0 0
34 36 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
36 39 2 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
39 40 1 0 0 0 0
39 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)31)25(40-27-24(34)23(33)22(32)20(12-29)39-27)21(13-30)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4+/t20-,21?,22-,23+,24-,25?,27+/m1/s1
4.3 InChlKey
BPUKWANBFFNAJE-RLMPZANRSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)OC3C(C(C(C(O3)CO)O)O)O)OC)C=CCO
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)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
