3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-5.0956 0.4511 0.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0552 1.2569 0.7912 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9051 -0.1014 -0.2285 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3617 -3.4127 -0.2242 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2961 -1.2678 -0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8510 -2.4737 -1.4472 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9919 -3.0507 0.3525 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7806 2.5769 0.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5916 3.6995 0.4961 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9171 1.9261 -1.3187 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1940 0.2014 -1.7894 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5544 -1.6600 -0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0790 -2.0678 -0.6136 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9247 -1.1363 0.2549 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5867 -1.7888 -0.4337 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1919 -0.9852 0.3956 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4901 0.3198 0.0726 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2826 -0.2951 -0.5480 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2694 -0.1445 1.1215 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1538 0.0687 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 1.3146 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7575 -2.2054 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2401 1.2552 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6795 -0.5476 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1755 -0.0380 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 1.1354 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0151 2.4884 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3287 2.3907 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3497 1.0552 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2982 0.0146 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3623 -1.4811 1.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5998 -0.3566 -0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6640 -1.8525 1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2828 -1.2901 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7683 4.8536 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4268 1.1471 -2.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3681 -1.9883 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8365 -1.4327 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2362 -2.1787 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5243 -1.2815 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6708 0.6597 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4652 0.0404 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1503 -0.2104 2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 -1.9334 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6248 -2.7805 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0382 0.9993 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3193 1.2248 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6082 -1.0137 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0985 -3.5201 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3875 -0.9940 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9623 3.2626 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1474 -2.1415 -2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7222 0.7236 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 -1.9253 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7287 -3.8216 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2676 3.1542 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1846 -2.5806 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3932 5.7305 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0547 4.8755 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4154 4.9363 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8664 -2.3132 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5385 0.6862 -2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0546 1.4900 -3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1840 2.0312 -1.9326 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 19 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 29 1 0 0 0 0
4 13 1 0 0 0 0
4 49 1 0 0 0 0
5 14 1 0 0 0 0
5 50 1 0 0 0 0
6 15 1 0 0 0 0
6 52 1 0 0 0 0
7 22 1 0 0 0 0
7 55 1 0 0 0 0
8 23 1 0 0 0 0
8 56 1 0 0 0 0
9 27 1 0 0 0 0
9 35 1 0 0 0 0
10 29 2 0 0 0 0
11 32 1 0 0 0 0
11 36 1 0 0 0 0
12 34 1 0 0 0 0
12 61 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
16 40 1 0 0 0 0
17 23 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 24 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 25 1 0 0 0 0
21 27 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 30 2 0 0 0 0
24 31 1 0 0 0 0
25 26 2 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 28 2 0 0 0 0
28 51 1 0 0 0 0
30 32 1 0 0 0 0
30 53 1 0 0 0 0
31 33 2 0 0 0 0
31 54 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
4.2 InChl
InChI=1S/C24H28O12/c1-32-15-6-10(3-4-14(15)27)21-13(8-25)12-5-11(7-16(33-2)22(12)35-21)23(31)36-24-20(30)19(29)18(28)17(9-26)34-24/h3-7,13,17-21,24-30H,8-9H2,1-2H3/t13-,17+,18+,19-,20+,21+,24-/m0/s1
4.3 InChlKey
DRSIREWMODXMBU-WTJKROCISA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C(=O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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
