3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-3.3376 -1.3600 -0.5755 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1381 0.8313 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3033 -0.2496 -0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1659 -2.2455 1.6166 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4993 -0.3207 -2.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4985 -0.1819 0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0203 4.4187 0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5494 1.8816 -0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 3.7659 0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4338 -4.0776 -0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9134 -0.3477 0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5273 -1.8088 0.4190 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1070 0.2633 -0.9647 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0039 -1.9385 0.5514 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6091 0.0328 -0.7659 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5599 -3.3964 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8401 1.2627 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8006 0.3348 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5597 2.6296 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5207 0.7769 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7991 2.1417 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2391 3.0742 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2009 2.5810 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8202 0.2262 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2234 1.5097 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7670 -0.9015 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8073 -1.8349 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6234 -1.0350 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7039 -2.9018 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5200 -2.1020 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5603 -3.0354 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0895 2.0070 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7480 0.2268 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9053 -2.4297 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3314 1.3347 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 -1.4410 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0929 0.3206 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9968 -3.9027 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4687 -3.4584 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8441 -3.9417 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5081 0.6911 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8125 -1.7212 2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0019 0.1279 -2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0015 -0.7321 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3741 3.3482 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9283 4.6092 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1488 -1.7437 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6026 -0.3228 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7258 -3.6220 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1833 -2.2020 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1362 2.3112 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5670 2.7790 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 1.0565 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3253 -4.6234 0.5178 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 20 1 0 0 0 0
6 24 1 0 0 0 0
7 22 1 0 0 0 0
7 46 1 0 0 0 0
8 25 1 0 0 0 0
8 32 1 0 0 0 0
9 23 2 0 0 0 0
10 31 1 0 0 0 0
10 54 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 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 37 1 0 0 0 0
16 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 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 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
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
28 30 2 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 31 1 0 0 0 0
30 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)31-12-7-13(24)15-14(8-12)32-20(21(29-2)17(15)26)10-3-5-11(23)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3/t9-,16-,18+,19+,22-/m1/s1
4.3 InChlKey
BIFYEBAZZKWGEE-LJWBSTKJSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC)C4=CC=C(C=C4)O)O)O)O)O
4.5 lsomeric SMILES
-
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
