CAS号:522-12-3-槲皮苷 - Quercitrin-科华智慧

1. 主信息

英文名:	Quercitrin
中文名:	槲皮苷
CAS编号:	522-12-3
化学分子式：	C₂₁H₂₀O₁₁
化学分子量：	448.4 g/mol
SMILES：	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
来源：	楝杨梅合欢夏枯草三白草
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	quercetin 3-O-alpha-L-rhamnopyranoside quercetin 3-O-alpha-L-rhamnoside quercetin 3-O-alpha-rhamnopyranoside quercetin 3-O-L-rhamnoside quercetin 3-O-rhamnopyranoside

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	20mg	HPLC≥98%	150	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	972	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 -1.2404 -2.2947 1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 -0.6603 -0.6627 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 -1.6449 -0.5647 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 -4.1213 -1.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5978 -0.7901 1.6666 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 1.6010 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 -2.3907 -0.5264 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9149 -2.8634 -0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7011 0.9149 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 3.9040 1.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1674 5.1288 -0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 -1.7853 -0.5424 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2466 -3.1941 -0.0685 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9920 -0.7259 0.3745 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7286 -3.3141 0.1258 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4928 -0.9601 0.5513 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3348 -4.6557 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 -0.2003 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 1.1023 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 -1.1929 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 -0.6588 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 0.7167 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2703 2.1566 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0215 -1.5126 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 1.2481 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 2.5404 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 2.7716 -1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 -0.9786 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 0.3989 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 3.5383 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 3.7694 -1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 4.1528 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 -1.6363 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7785 -3.4242 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1981 0.2692 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -3.2329 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 -0.3125 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.7821 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6387 -5.4924 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -4.7048 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3449 -1.7254 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -3.9452 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 -0.0624 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 2.3210 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6686 2.0676 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 2.4836 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1586 -1.6345 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 4.2442 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7957 -3.2682 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3465 0.1875 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 3.3711 2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 5.2658 0.4690 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 41 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 43 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 20 2 0 0 0 0 8 24 1 0 0 0 0 8 49 1 0 0 0 0 9 29 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 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 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 2 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 48 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)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1

4.3 InChlKey

OXGUCUVFOIWWQJ-HQBVPOQASA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)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 -4.5 0 0
M  V30 2 C -4.33013 -3.5 0 0
M  V30 3 C -5.19615 -3 0 0
M  V30 4 C -5.19615 -2 0 0
M  V30 5 C -4.33013 -1.5 0 0
M  V30 6 C -3.4641 -2 0 0
M  V30 7 O -3.4641 -3 0 0
M  V30 8 O -2.59808 -1.5 0 0
M  V30 9 C -1.73205 -2 0 0
M  V30 10 C -0.866025 -1.5 0 0
M  V30 11 O 6.95882e-16 -2 0 0
M  V30 12 C 1.04382e-15 -3 0 0
M  V30 13 C 0.866025 -3.5 0 0
M  V30 14 C 0.866025 -4.5 0 0
M  V30 15 C 4.40424e-15 -5 0 0
M  V30 16 C -0.866025 -4.5 0 0
M  V30 17 C -0.866025 -3.5 0 0
M  V30 18 C -1.73205 -3 0 0
M  V30 19 O -2.59808 -3.5 0 0
M  V30 20 O -1.73205 -5 0 0
M  V30 21 O 1.73205 -5 0 0
M  V30 22 C -0.866025 -0.5 0 0
M  V30 23 C -1.73205 -1.16573e-15 0 0
M  V30 24 C -1.73205 1 0 0
M  V30 25 C -0.866025 1.5 0 0
M  V30 26 C -7.9203e-16 1 0 0
M  V30 27 C 0 0 0 0
M  V30 28 O -0.866025 2.5 0 0
M  V30 29 O -2.59808 1.5 0 0
M  V30 30 O -4.33013 -0.5 0 0
M  V30 31 O -6.06218 -1.5 0 0
M  V30 32 O -6.06218 -3.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 32
M  V30 6 1 4 5
M  V30 7 1 4 31
M  V30 8 1 5 6
M  V30 9 1 5 30
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 18
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 10 22
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 2 12 13
M  V30 20 1 13 14
M  V30 21 2 14 15
M  V30 22 1 14 21
M  V30 23 1 15 16
M  V30 24 2 16 17
M  V30 25 1 16 20
M  V30 26 1 17 18
M  V30 27 2 18 19
M  V30 28 1 22 27
M  V30 29 2 22 23
M  V30 30 1 23 24
M  V30 31 2 24 25
M  V30 32 1 24 29
M  V30 33 1 25 26
M  V30 34 1 25 28
M  V30 35 2 26 27
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
矮地茶	Japanese Ardisia Herb	Ardisiae japonicae
八角莲	Dysosmae Verspiellis Rhixoma Et Radix	-
白果	Ginkgo seed	Semen Ginkgo
白果叶	Ginkgo Leaf	Ginkgo biloba
白蔹	root of Japanese Ampelopsis	Radix Ampelopsis
半夏	tuber of Pinellia	Rhizoma Pinelliae
北沙参	root of Coastal Glehnia	Radix Glehniae
蓖麻子	Castor Seed	Semen Ricini
萹蓄	all-grass of common knotgrass	Herba Polygoni Avicularis
布渣叶	Microctis Folium	-

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	27017346
CDH1	16q22.1	27017346
MAPK1	22q11.22	27017346

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8. 相关疾病

疾病名称	疾病类型	参考文献
Atherosclerosis	disease	27017346
Ischemia	phenotype	27017346

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