3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
3.0871 -0.3480 0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0102 -1.9007 1.4685 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0397 0.2646 2.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6087 2.2136 0.7765 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4690 -0.9311 3.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3614 -0.3729 0.4401 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6293 2.2304 -1.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7647 0.1670 -2.2875 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3632 -4.0363 -2.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7923 -3.2094 -2.4924 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1167 0.8878 2.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3517 3.3915 0.9387 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7810 0.5052 2.2583 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0482 0.9021 0.8061 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9187 -0.7546 2.3427 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7551 0.9044 0.0003 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6918 -0.6473 1.4367 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0360 1.0285 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8835 -2.0028 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2321 -0.1450 -0.6792 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8072 -1.4598 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3435 -1.2462 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4208 -2.2200 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1950 -1.1496 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6739 -2.3631 -1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8122 -2.9593 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3413 -3.0743 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3339 0.7982 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9556 2.4821 -3.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2303 0.4102 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4519 2.0537 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2458 1.2784 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4676 2.9220 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6025 3.8463 -3.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3645 2.5344 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3115 1.3287 2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7879 0.2232 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5128 -1.6401 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0696 1.7119 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 0.1395 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5660 1.0785 2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9604 2.8275 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9380 -0.1542 3.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6394 0.3397 -1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3839 -2.0018 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4484 -1.2763 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1554 -0.4118 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6617 -3.6164 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0416 2.4556 -3.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6498 1.7131 -3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1360 -0.5625 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7611 2.3701 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5546 3.8990 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4820 -4.5173 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8663 4.0714 -4.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9266 4.6243 -2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5080 3.8939 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8830 -0.0093 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8774 2.9611 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 15 1 0 0 0 0
5 43 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
7 18 1 0 0 0 0
7 29 1 0 0 0 0
8 18 2 0 0 0 0
9 27 1 0 0 0 0
9 54 1 0 0 0 0
10 25 2 0 0 0 0
11 32 1 0 0 0 0
11 58 1 0 0 0 0
12 35 1 0 0 0 0
12 59 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 36 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 18 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
19 24 1 0 0 0 0
19 26 2 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 27 2 0 0 0 0
24 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 34 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 32 1 0 0 0 0
30 51 1 0 0 0 0
31 33 2 0 0 0 0
31 52 1 0 0 0 0
32 35 2 0 0 0 0
33 35 1 0 0 0 0
33 53 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
4.2 InChl
InChI=1S/C23H24O12/c1-2-32-22(31)21-19(29)18(28)20(30)23(35-21)33-10-6-13(26)17-14(27)8-15(34-16(17)7-10)9-3-4-11(24)12(25)5-9/h3-7,15,18-21,23-26,28-30H,2,8H2,1H3/t15-,18-,19-,20+,21-,23+/m0/s1
4.3 InChlKey
YQDSASXRSMGNOM-YEKYASBRSA-N
4.4 Canonical SMILES
CCOC(=O)C1C(C(C(C(O1)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC(=C(C=C4)O)O)O)O)O)O
4.5 lsomeric SMILES
CCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=O)C[C@H](OC3=C2)C4=CC(=C(C=C4)O)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
