3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-3.2274 -1.4977 0.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3505 0.8616 -0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2453 -0.7666 0.9069 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4547 -2.0815 -1.4998 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9750 -1.2273 2.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3642 0.2971 0.1882 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5594 4.6479 -0.7372 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2235 2.5870 -0.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0195 4.2413 -0.5978 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8369 -3.3508 -1.0968 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6376 -3.0491 0.9994 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9550 -0.6107 0.3208 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5685 -1.9042 -0.3974 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9315 -0.2574 1.4011 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1172 -1.8204 -0.8901 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5148 -0.2530 0.8298 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6378 -3.1420 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0942 1.4014 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9749 0.5910 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9358 2.7610 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3038 1.1436 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4604 2.5011 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6581 3.3160 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8194 3.0579 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6468 0.8187 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9347 2.1067 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6914 -0.1961 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7759 -1.3082 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5952 -0.0448 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7642 -2.2691 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5833 -1.0057 1.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6679 -2.1178 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8756 -3.4298 -2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0334 0.2069 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7063 -2.7591 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1875 0.7137 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0239 -1.0570 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8317 -0.1766 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6711 -3.9414 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5945 -3.0577 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2450 -3.4401 -2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4620 0.0649 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3184 -1.3432 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3635 -0.9352 3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0462 -0.4743 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8120 3.3878 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 4.9216 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0502 -1.3737 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5413 0.8105 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2798 -0.8764 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1680 3.5369 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1684 -2.7785 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8558 -3.5152 -1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9838 -2.6025 -2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0804 -4.3516 -2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 42 1 0 0 0 0
4 13 1 0 0 0 0
4 43 1 0 0 0 0
5 14 1 0 0 0 0
5 44 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 23 1 0 0 0 0
7 47 1 0 0 0 0
8 26 1 0 0 0 0
8 51 1 0 0 0 0
9 24 2 0 0 0 0
10 30 1 0 0 0 0
10 33 1 0 0 0 0
11 32 1 0 0 0 0
11 52 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C22H22O11/c1-8-16(25)18(27)20(29)22(31-8)32-10-6-12(24)15-14(7-10)33-21(19(28)17(15)26)9-3-4-11(23)13(5-9)30-2/h3-8,16,18,20,22-25,27-29H,1-2H3/t8-,16-,18+,20+,22-/m0/s1
4.3 InChlKey
XLQFMBLUUSGXQY-FDTPGTFWSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)OC)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)OC)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
