3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-3.7547 0.1904 0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6348 -0.6094 1.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0913 -3.5911 -0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5652 -1.2889 -1.3467 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2029 -3.0129 -0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1656 2.4892 -0.0532 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9408 0.6521 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5030 3.9271 0.2277 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1478 3.2364 -0.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3267 -2.3485 0.9138 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4905 -2.3271 -0.6931 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5154 -1.2356 -0.3843 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2300 -2.1588 0.1553 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8632 0.1485 -0.4232 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7190 -0.7187 0.1123 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8381 1.2441 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6713 0.3094 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6669 -0.0398 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0557 1.6464 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6140 0.9378 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1087 2.6268 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2272 2.2739 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1027 -1.4404 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3533 -0.6685 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5394 -1.6960 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7993 -0.8626 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4792 -1.8988 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4945 -0.0111 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8860 4.2030 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3628 3.5296 -1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8450 -2.0821 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8603 -0.1946 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5355 -1.2301 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2437 -2.3400 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9569 -1.4263 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4269 -2.4678 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5025 0.3841 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3601 -0.4865 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1943 1.0955 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7009 1.3022 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3053 -3.6167 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3103 -0.7679 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4323 -2.9136 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4260 2.4463 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0928 1.8865 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8619 -2.7289 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9825 -2.5701 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9918 0.7990 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5124 3.7223 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 5.2834 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1972 3.9576 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 3.8968 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7231 2.6432 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1243 4.3111 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3724 -2.8851 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3981 0.4677 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5992 -1.3723 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 41 1 0 0 0 0
4 12 1 0 0 0 0
4 42 1 0 0 0 0
5 13 1 0 0 0 0
5 43 1 0 0 0 0
6 16 1 0 0 0 0
6 44 1 0 0 0 0
7 20 1 0 0 0 0
7 24 1 0 0 0 0
8 21 1 0 0 0 0
8 29 1 0 0 0 0
9 22 1 0 0 0 0
9 30 1 0 0 0 0
10 23 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 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 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 31 1 0 0 0 0
27 47 1 0 0 0 0
28 32 2 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,8-dimethoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C23H24O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-9,16,18-20,23-24,26-28H,10H2,1-2H3/t16-,18-,19+,20-,23-/m1/s1
4.3 InChlKey
WGCQDTNINMCFAY-PUIBNRJISA-N
4.4 Canonical SMILES
COC1=C(C2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4)OC
4.5 lsomeric SMILES
COC1=C(C2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4)OC
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
