CAS号:529-44-2-杨梅素 - Myricetin-科华智慧

1. 主信息

英文名:	Myricetin
中文名:	杨梅素
CAS编号:	529-44-2
化学分子式：	C₁₅H₁₀O₈
化学分子量：	318.23 g/mol
SMILES：	C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
来源：	兴安杜鹃杨梅凤仙花黄蜀葵桃金娘
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	3,3',4',5,5',7-hexahydroxyflavone 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one cannabiscetin delphidenolon 1575 myricetin

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%	60	点击购买	2-8℃	现货	-
科华智慧	500mg	HPLC≥98%	504	点击购买	2-8℃	现货	-
科华智慧	1g	96%	400	点击购买	2-8℃	现货	-
科华智慧	5g	96%	1200	点击购买	2-8℃	现货	-
科华智慧	25g	96%	3200	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 33 35 0 0 0 0 0 0 0999 V2000 -0.5112 -0.8516 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 2.6902 -0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 1.7027 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 2.8249 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7210 -3.0446 0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 -0.4639 -2.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4231 -0.4021 2.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7837 -0.6789 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 0.4822 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 0.3107 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 -0.7439 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 0.0535 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 1.5542 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 1.7195 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9354 0.5310 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6099 -1.9315 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 -0.0544 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 -0.0847 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0042 -1.8872 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6654 -0.6583 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 -0.3303 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7598 -0.2997 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 -0.4378 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 -2.8901 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 0.0512 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -0.0031 -2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7523 -0.6219 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 2.4455 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 2.4583 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6693 -2.8284 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3451 -0.6299 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3658 -0.2143 2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0450 -1.0814 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 29 1 0 0 0 0 4 14 2 0 0 0 0 5 19 1 0 0 0 0 5 30 1 0 0 0 0 6 21 1 0 0 0 0 6 31 1 0 0 0 0 7 22 1 0 0 0 0 7 32 1 0 0 0 0 8 23 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 21 2 0 0 0 0 18 26 1 0 0 0 0 19 20 2 0 0 0 0 20 27 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H

4.3 InChlKey

IKMDFBPHZNJCSN-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 0.5 0 0
M  V30 2 C -1.73205 1.249e-15 0 0
M  V30 3 C -1.73205 -1 0 0
M  V30 4 C -2.59808 -1.5 0 0
M  V30 5 C -3.4641 -1 0 0
M  V30 6 C -3.4641 1.72085e-15 0 0
M  V30 7 O -4.33013 0.5 0 0
M  V30 8 O -4.33013 -1.5 0 0
M  V30 9 O -2.59808 -2.5 0 0
M  V30 10 C -0.866025 0.5 0 0
M  V30 11 C -0.866025 1.5 0 0
M  V30 12 C 5.54044e-16 2 0 0
M  V30 13 O 1.05311e-15 3 0 0
M  V30 14 C 0.866025 1.5 0 0
M  V30 15 C 1.73205 2 0 0
M  V30 16 C 2.59808 1.5 0 0
M  V30 17 C 2.59808 0.5 0 0
M  V30 18 C 1.73205 -4.71845e-16 0 0
M  V30 19 C 0.866025 0.5 0 0
M  V30 20 O 0 -0 0 0
M  V30 21 O 3.4641 -6.10623e-16 0 0
M  V30 22 O 1.73205 3 0 0
M  V30 23 O -1.73205 2 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 1 2 10
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 4 9
M  V30 8 2 5 6
M  V30 9 1 5 8
M  V30 10 1 6 7
M  V30 11 1 10 20
M  V30 12 2 10 11
M  V30 13 1 11 12
M  V30 14 1 11 23
M  V30 15 2 12 13
M  V30 16 1 12 14
M  V30 17 1 14 19
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 1 15 22
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 1 17 21
M  V30 24 2 18 19
M  V30 25 1 19 20
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
柏根白皮	Cortex Platycladi orientalis	-
白花映山红	Snow Azalea	Rhododendron mucronatum
白胶香	Beautiful Sweetgum Resin	Resina Liquidambaris
柏枝节	Ramulus Platycladi orientalis	-
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
草原大蓟	Grassland Euphorbia	Euphorbia stepposa
侧柏叶	leafy twigs of Oriental Arborvitae	Cacumen et Folium Biotae

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	28428076
CDK5	7q36.1	31163256
GLP1R	6p21.2	28270518
LATS1	6q25.1	30999669
LATS2	13q12.11	30999669
PIK3CD	1p36.22	21676539
YAP1	11q22.1	30999669

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8. 相关疾病

疾病名称	疾病类型	参考文献
Choriocarcinoma	disease	28428076
Diabetes Mellitus, Experimental	disease	28270518
Liver neoplasms	group	30999669
Neoplasm Invasiveness	phenotype	28428076
Pancreatic Neoplasm	disease	21676539

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