CAS号:925701-05-9-3’,4’,8-三羟基黄酮-7-O-β-D-葡萄糖苷 - 2-(3,4-Dihydroxyphenyl)-8-hydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one-科华智慧

1. 主信息

英文名:	2-(3,4-Dihydroxyphenyl)-8-hydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
中文名:	3’,4’,8-三羟基黄酮-7-O-β-D-葡萄糖苷
CAS编号:	925701-05-9
化学分子式：	C₂₁H₂₀O₁₁
化学分子量：	448.4 g/mol
SMILES：	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
来源：	-
结构类型：	黄酮类
其它名称或标识：	-

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 52 55 0 1 0 0 0 0 0999 V2000 -3.3226 -0.6471 0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6308 0.6973 -1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9751 -1.3559 -1.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6262 -1.8675 1.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3528 0.8942 -2.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 -1.3182 2.9145 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 0.3406 -0.4463 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2013 -0.6071 -1.6926 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 3.6978 1.8602 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5194 -3.4209 0.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7570 -2.2793 -0.7281 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 -0.6662 -0.5862 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5446 -1.6145 0.5049 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8925 -0.1723 -1.4599 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3611 -0.9964 1.2581 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7326 0.3393 -0.6062 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7574 -1.9608 2.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5164 1.1788 -0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 0.5233 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 2.3362 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 1.0281 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7342 2.1838 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 2.8432 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 2.6927 1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1496 0.8232 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 1.9195 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 0.0062 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -1.3379 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 0.5789 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 -2.1094 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6198 -0.1927 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6370 -1.5368 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5927 0.1765 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2565 -2.5734 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 -0.9674 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6693 -0.0888 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 1.2360 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 -2.8574 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 -2.2535 3.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5202 -2.1203 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8609 -1.0291 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6583 1.6147 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2986 -1.9504 3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 2.8710 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 3.7473 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0790 2.2710 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 -0.8025 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5002 -1.7865 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4839 1.6235 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4874 0.2659 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6593 -3.6426 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4310 -1.7174 -1.1478 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 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 19 1 0 0 0 0 8 47 1 0 0 0 0 9 24 2 0 0 0 0 10 30 1 0 0 0 0 10 51 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 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 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 45 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 26 46 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

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4. 国际命名与标识

4.1 IUPAC Name

2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C21H20O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-6,15-16,18-19,21-23,25-29H,7H2/t15-,16-,18+,19-,21-/m1/s1

4.3 InChlKey

SRYAJAYCKDFWKE-PNLWMVSSSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.33013 0.5 0 0
M  V30 2 C -5.19615 -9.32587e-15 0 0
M  V30 3 C -6.06218 0.5 0 0
M  V30 4 C -6.06218 1.5 0 0
M  V30 5 C -5.19615 2 0 0
M  V30 6 C -4.33013 1.5 0 0
M  V30 7 C -3.4641 2 0 0
M  V30 8 C -3.4641 3 0 0
M  V30 9 C -2.59808 3.5 0 0
M  V30 10 O -2.59808 4.5 0 0
M  V30 11 C -1.73205 3 0 0
M  V30 12 C -1.73205 2 0 0
M  V30 13 O -2.59808 1.5 0 0
M  V30 14 C -0.866025 1.5 0 0
M  V30 15 C -3.21965e-15 2 0 0
M  V30 16 C -5.10703e-15 3 0 0
M  V30 17 C -0.866025 3.5 0 0
M  V30 18 O 0.866025 1.5 0 0
M  V30 19 C 0.866025 0.5 0 0
M  V30 20 C 1.73205 4.10783e-15 0 0
M  V30 21 C 1.73205 -1 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C 2.27596e-15 -1 0 0
M  V30 24 O -0 -0 0 0
M  V30 25 C -0.866025 -1.5 0 0
M  V30 26 O -0.866025 -2.5 0 0
M  V30 27 O 0.866025 -2.5 0 0
M  V30 28 O 2.59808 -1.5 0 0
M  V30 29 O 2.59808 0.5 0 0
M  V30 30 O -0.866025 0.5 0 0
M  V30 31 O -6.9282 2 0 0
M  V30 32 O -6.9282 -9.76996e-15 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 32
M  V30 6 1 4 5
M  V30 7 1 4 31
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 13
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 17
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 1 12 14
M  V30 19 2 14 15
M  V30 20 1 14 30
M  V30 21 1 15 16
M  V30 22 1 15 18
M  V30 23 2 16 17
M  V30 24 1 18 19
M  V30 25 1 19 24
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 20 29
M  V30 29 1 21 22
M  V30 30 1 21 28
M  V30 31 1 22 23
M  V30 32 1 22 27
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型