CAS号:22688-79-5-槲皮素-3-O-β-D-吡喃葡糖苷酸

1. 主信息

英文名:	Querciturone
中文名:	槲皮素-3-O-β-D-吡喃葡糖苷酸
CAS编号:	22688-79-5
化学分子式：	C₂₁H₁₈O₁₃
化学分子量：	478.4 g/mol
SMILES：	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
来源：	莲
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	quercetin 3-O-beta-D-glucuronide quercetin 3-O-glucuronide quercetin-3-glucuronide quercetin-3-O-beta-D-glucuronopyranoside

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥95%	252	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥95%	2800	点击购买	2-8℃	现货	-

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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 1.3580 -2.0874 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 -0.1476 1.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 -0.6218 0.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 1.2096 0.6963 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -2.8327 -1.3023 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 -4.8236 -1.3563 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3227 1.5311 -0.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 -4.6355 0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4608 -2.1018 1.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 -2.9352 0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7412 0.1785 -1.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 3.7651 -2.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 5.6300 -0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -0.8379 -0.1012 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8398 -0.2122 0.8081 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6896 -2.3460 -0.2437 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4335 -0.6642 0.4137 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2352 -2.6618 -0.5701 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9657 -4.1268 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 0.0829 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 1.2557 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 -1.0131 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 -0.7192 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2733 0.5436 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1485 2.4005 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 -1.6866 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5175 0.8478 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6826 2.5484 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 3.3367 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2924 -1.3803 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5265 -0.1156 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 3.6318 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 4.4199 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 4.5676 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8988 -0.3533 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0391 -0.4626 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 -2.8543 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1976 -0.2815 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 -2.3427 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 0.3365 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 1.4964 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 -2.3930 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 -5.7889 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6954 1.8344 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 1.8281 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 3.2350 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0823 -2.1275 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 5.1415 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -3.0360 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7278 1.0944 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 4.5674 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 6.1699 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 40 1 0 0 0 0 4 15 1 0 0 0 0 4 41 1 0 0 0 0 5 16 1 0 0 0 0 5 42 1 0 0 0 0 6 19 1 0 0 0 0 6 43 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 8 19 2 0 0 0 0 9 22 2 0 0 0 0 10 26 1 0 0 0 0 10 49 1 0 0 0 0 11 31 1 0 0 0 0 11 50 1 0 0 0 0 12 32 1 0 0 0 0 12 51 1 0 0 0 0 13 34 1 0 0 0 0 13 52 1 0 0 0 0 14 15 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 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 44 1 0 0 0 0 28 32 1 0 0 0 0 28 45 1 0 0 0 0 29 33 2 0 0 0 0 29 46 1 0 0 0 0 30 31 2 0 0 0 0 30 47 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 48 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1

4.3 InChlKey

DUBCCGAQYVUYEU-ZUGPOPFOSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)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 34 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 -3.77476e-15 0 0
M  V30 2 C -4.33013 -0.5 0 0
M  V30 3 C -5.19615 -4.44089e-15 0 0
M  V30 4 C -5.19615 1 0 0
M  V30 5 C -4.33013 1.5 0 0
M  V30 6 C -3.4641 1 0 0
M  V30 7 C -2.59808 1.5 0 0
M  V30 8 C -1.73205 1 0 0
M  V30 9 C -0.866025 1.5 0 0
M  V30 10 O -2.60902e-15 1 0 0
M  V30 11 C -0.866025 2.5 0 0
M  V30 12 C -4.88498e-15 3 0 0
M  V30 13 C -5.77316e-15 4 0 0
M  V30 14 C -0.866025 4.5 0 0
M  V30 15 C -1.73205 4 0 0
M  V30 16 C -1.73205 3 0 0
M  V30 17 O -2.59808 2.5 0 0
M  V30 18 O -0.866025 5.5 0 0
M  V30 19 O 0.866025 2.5 0 0
M  V30 20 O -1.73205 -1.11022e-15 0 0
M  V30 21 C -0.866025 -0.5 0 0
M  V30 22 C -0.866025 -1.5 0 0
M  V30 23 C -1.22125e-15 -2 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 C 0.866025 -0.5 0 0
M  V30 26 O -0 -0 0 0
M  V30 27 C 1.73205 -3.33067e-16 0 0
M  V30 28 O 1.73205 1 0 0
M  V30 29 O 2.59808 -0.5 0 0
M  V30 30 O 1.73205 -2 0 0
M  V30 31 O -1.33227e-15 -3 0 0
M  V30 32 O -1.73205 -2 0 0
M  V30 33 O -6.06218 1.5 0 0
M  V30 34 O -6.06218 -0.5 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 34
M  V30 6 1 4 5
M  V30 7 1 4 33
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 17
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 20
M  V30 14 2 9 10
M  V30 15 1 9 11
M  V30 16 1 11 16
M  V30 17 2 11 12
M  V30 18 1 12 13
M  V30 19 1 12 19
M  V30 20 2 13 14
M  V30 21 1 14 15
M  V30 22 1 14 18
M  V30 23 2 15 16
M  V30 24 1 16 17
M  V30 25 1 20 21
M  V30 26 1 21 26
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 22 32
M  V30 30 1 23 24
M  V30 31 1 23 31
M  V30 32 1 24 25
M  V30 33 1 24 30
M  V30 34 1 25 26
M  V30 35 1 25 27
M  V30 36 2 27 28
M  V30 37 1 27 29
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)

5.2 ¹H核磁共振谱(¹H NMR)

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
老鸦柿	Diamondleaf Persimmon	Diospyros rhombifolia
栾树	Paniculate Goldraintree Root-bark	Koelreuteria paniculata
猪鬃草	Southern Maidenhair	Adiantum capillus- veneris

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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