3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
0.2401 1.9483 -0.4431 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0055 0.0650 -1.5882 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9223 4.9632 0.7793 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6556 4.0437 -1.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 1.1011 -1.4888 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6851 2.8175 1.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7530 -2.6180 0.2277 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6781 0.6336 -2.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2895 4.4704 1.4923 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2252 0.1166 -1.7608 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3344 -3.7023 0.8336 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1000 -1.7066 2.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4317 -3.5067 1.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5757 3.9516 -0.1629 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8331 3.1780 -0.5596 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5360 3.0162 0.4587 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4827 1.9330 -1.3748 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3732 1.1233 -0.7039 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7720 3.7432 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 -0.7129 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2336 -1.7962 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4036 -0.3413 -1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4463 -1.2096 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0641 -2.3076 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9196 3.3138 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 -2.2422 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7990 -0.9427 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0340 -3.1476 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 -1.7613 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2642 -3.1455 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7750 2.2277 2.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7672 -1.7839 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3858 -2.8843 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5045 -2.1834 1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5529 -3.5675 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -3.0866 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1651 4.4489 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4234 2.9122 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9066 2.5876 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1906 2.2170 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7459 0.7055 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1997 4.1394 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6121 4.5637 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1856 5.5955 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 4.2822 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3753 0.3054 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7323 -4.0038 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 -1.0650 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7935 -3.5292 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3136 1.8385 3.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9070 1.4301 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7580 2.6351 2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8223 -1.5832 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0623 -4.2713 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4705 0.6375 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8945 -4.4105 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9860 -2.1030 2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7346 -4.1283 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 44 1 0 0 0 0
4 15 1 0 0 0 0
4 45 1 0 0 0 0
5 17 1 0 0 0 0
5 46 1 0 0 0 0
6 19 1 0 0 0 0
6 25 1 0 0 0 0
7 21 1 0 0 0 0
7 24 1 0 0 0 0
8 22 2 0 0 0 0
9 25 2 0 0 0 0
10 27 1 0 0 0 0
10 55 1 0 0 0 0
11 33 1 0 0 0 0
11 56 1 0 0 0 0
12 34 1 0 0 0 0
12 57 1 0 0 0 0
13 36 1 0 0 0 0
13 58 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 27 2 0 0 0 0
24 28 2 0 0 0 0
25 31 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
28 47 1 0 0 0 0
29 34 1 0 0 0 0
29 48 1 0 0 0 0
30 35 2 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 33 2 0 0 0 0
32 53 1 0 0 0 0
34 36 2 0 0 0 0
35 36 1 0 0 0 0
35 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1
4.3 InChlKey
IGLUNMMNDNWZOA-LNNZMUSMSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)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
