3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-2.6218 1.0897 -0.9941 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0354 -0.6941 0.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7120 1.4847 -0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9089 3.4395 0.6585 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5135 -1.1437 -0.6993 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1600 -0.1586 0.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2722 -3.3514 1.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5469 -1.5935 -2.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3490 0.2278 -1.6298 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3115 3.2022 1.9245 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3821 1.2108 -0.1417 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5219 2.4663 -0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8273 0.0685 -0.9916 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0329 2.1488 -0.1241 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3283 -0.1315 -0.7665 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1591 3.3601 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9323 -1.4998 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6788 -0.9793 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0539 -2.8317 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 -1.7905 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9217 -3.6431 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7807 -1.2410 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3319 -3.1225 0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2421 -0.0143 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 -1.7528 -0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 0.4269 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8389 -1.1561 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4695 0.6210 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7346 1.5090 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9597 2.1461 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8250 1.7028 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4621 0.9166 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6986 2.9026 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0076 0.2999 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8290 1.8599 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9885 -0.8381 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 3.1033 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3830 4.2035 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2940 3.6802 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6691 1.7661 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7575 3.0623 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1352 -1.8395 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5708 0.0617 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0019 -4.6821 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2032 -3.7695 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1989 -2.5932 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1629 -4.2849 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0622 1.8562 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7803 2.1987 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9979 -0.5296 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1884 3.5208 1.6494 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 40 1 0 0 0 0
4 12 1 0 0 0 0
4 41 1 0 0 0 0
5 13 1 0 0 0 0
5 42 1 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 19 1 0 0 0 0
7 47 1 0 0 0 0
8 27 2 0 0 0 0
9 28 1 0 0 0 0
9 50 1 0 0 0 0
10 30 1 0 0 0 0
10 51 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 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 43 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 25 2 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
24 28 2 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 29 2 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
30 31 2 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
4.2 InChl
InChI=1S/C21H20O10/c1-8-18(26)19(27)20(28)21(29-8)31-15-4-9(2-3-11(15)23)14-7-13(25)17-12(24)5-10(22)6-16(17)30-14/h2-8,18-24,26-28H,1H3/t8-,18-,19+,20-,21-/m0/s1
4.3 InChlKey
BEUCMLJKFOWDNP-YKTMWWCPSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC2=C(C=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)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
