CAS号:491-50-9-槲皮素-7-O-β-D-葡萄糖苷

1. 主信息

英文名:	Quercimeritrin
中文名:	槲皮素-7-O-β-D-葡萄糖苷
CAS编号:	491-50-9
化学分子式：	C₂₁H₂₀O₁₂
化学分子量：	464.4 g/mol
SMILES：	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
来源：	柘
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	quercetin 7-beta-O-glucoside quercetin 7-O-glucoside quercimeritrin

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	10mg	HPLC≥98%	1440	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 53 56 0 1 0 0 0 0 0999 V2000 -3.6690 -0.0155 -0.5856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 0.8590 1.4505 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8745 -1.8542 1.2060 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0398 -2.6740 -1.4372 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5473 -1.0286 2.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 -0.4297 -3.1958 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6706 0.1090 0.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 4.3662 -0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 2.1766 -0.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 3.8617 -0.9272 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 -3.1963 -1.7223 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9452 -3.3314 0.5747 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 -1.7607 0.7341 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5739 -1.5028 -0.7721 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8102 -0.6290 1.4683 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1849 -1.1389 -1.3019 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4775 -0.2915 0.7999 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2248 -0.7631 -2.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7428 1.3196 0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 0.4933 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 2.6168 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 0.9674 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6992 2.2625 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 3.0930 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 2.7367 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 0.5546 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1256 1.7760 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 -0.4645 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -1.3615 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7423 -0.5330 1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1811 -2.3261 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -1.4976 1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9635 -2.3941 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0564 -2.7255 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2899 -0.6990 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4523 0.2582 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 -1.9779 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7836 -1.1340 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8623 0.1099 -2.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5827 -1.5907 -3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3073 -2.5713 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4068 -3.3910 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 -1.8174 2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.3009 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -0.5125 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 3.2562 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5114 4.5886 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 -1.3157 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 0.1587 2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3502 -1.5454 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 1.4595 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2877 -3.5524 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7636 -4.0719 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 8 24 1 0 0 0 0 8 47 1 0 0 0 0 9 27 1 0 0 0 0 9 51 1 0 0 0 0 10 25 2 0 0 0 0 11 31 1 0 0 0 0 11 52 1 0 0 0 0 12 33 1 0 0 0 0 12 53 1 0 0 0 0 13 14 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 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 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)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1

4.3 InChlKey

BBFYUPYFXSSMNV-HMGRVEAOSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.33013 0.5 0 0
M  V30 2 C -5.19615 -5.77316e-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 -0.866025 3.5 0 0
M  V30 13 C -3.55271e-15 3 0 0
M  V30 14 C -2.10942e-15 2 0 0
M  V30 15 C -0.866025 1.5 0 0
M  V30 16 C -1.73205 2 0 0
M  V30 17 O -2.59808 1.5 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 3.21965e-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 2.10942e-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 4.5 0 0
M  V30 31 O -4.33013 3.5 0 0
M  V30 32 O -6.9282 2 0 0
M  V30 33 O -6.9282 -4.88498e-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 33
M  V30 6 1 4 5
M  V30 7 1 4 32
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 31
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 30
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 18 19
M  V30 26 1 19 24
M  V30 27 1 19 20
M  V30 28 1 20 21
M  V30 29 1 20 29
M  V30 30 1 21 22
M  V30 31 1 21 28
M  V30 32 1 22 23
M  V30 33 1 22 27
M  V30 34 1 23 24
M  V30 35 1 23 25
M  V30 36 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)

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
败酱草	All - grass of Dahurian Patrinia	Herba Patriniae
高丛珍珠梅	Tree Falsespiraea	Sorbaria arborea
红花	Safflower	Flos Carthami
鸡矢藤	Paederiae Scandentis Herba	-
鸡眼草	Striate Kummerowia	Kummerowia striata
金沸草	All - grass of Japanese Inula	Herba Inulae
老鹳草	All - grass of Common Heron's bill	Herba ErodiiHerba Geranii
陆地棉	Upland Cotton	Gossypium hirsutum [Syn. Gossypium mexicanum]
南蛇藤果	Celastri Orbiculati Fructus	-
三白草	Chinese Lizardtail Rhizome or Herb	Rhizoma seu Herba Saururi

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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