CAS号:552-59-0-樱黄素 - Prunetin-科华智慧

1. 主信息

英文名:	Prunetin
中文名:	樱黄素
CAS编号:	552-59-0
化学分子式：	C₁₆H₁₂O₅
化学分子量：	284.26 g/mol
SMILES：	COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O
来源：	-
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	5,4'-dihydroxy-7-methoxyisoflavone prunetin

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≥97%	800	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥97%	1920	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 -0.8638 2.0626 -0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4262 0.7495 0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 -2.6266 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -1.8219 -0.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 -0.3258 0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 -0.3016 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 0.4828 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 1.0433 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -0.6539 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4372 0.2706 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 -1.2986 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1301 1.3990 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 1.7222 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1091 0.4055 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7405 -0.9404 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 0.1547 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 0.1854 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4919 -0.0456 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5295 -0.0151 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2008 -0.1306 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3751 -0.3156 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4195 2.4469 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 2.6226 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4580 -1.7546 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 0.2178 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 0.2726 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 -0.1349 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0702 -0.0796 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -2.7574 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2896 -0.9219 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3125 -0.9203 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3710 0.1393 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8737 -0.3593 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 11 1 0 0 0 0 3 29 1 0 0 0 0 4 9 2 0 0 0 0 5 20 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 12 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one

4.2 InChl

InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

4.3 InChlKey

KQMVAGISDHMXJJ-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)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 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -6.9282 -1 0 0
M  V30 2 O -6.06218 -1.5 0 0
M  V30 3 C -5.19615 -1 0 0
M  V30 4 C -5.19615 -3.55271e-15 0 0
M  V30 5 C -4.33013 0.5 0 0
M  V30 6 C -3.4641 -3.10862e-15 0 0
M  V30 7 C -3.4641 -1 0 0
M  V30 8 C -4.33013 -1.5 0 0
M  V30 9 O -2.59808 -1.5 0 0
M  V30 10 C -1.73205 -1 0 0
M  V30 11 C -1.73205 -1.66533e-15 0 0
M  V30 12 C -2.59808 0.5 0 0
M  V30 13 O -2.59808 1.5 0 0
M  V30 14 C -0.866025 0.5 0 0
M  V30 15 C -0.866025 1.5 0 0
M  V30 16 C -3.77476e-15 2 0 0
M  V30 17 C 0.866025 1.5 0 0
M  V30 18 C 0.866025 0.5 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 O 1.73205 2 0 0
M  V30 21 O -4.33013 1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 21
M  V30 8 1 6 12
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 1 9 10
M  V30 13 2 10 11
M  V30 14 1 11 12
M  V30 15 1 11 14
M  V30 16 2 12 13
M  V30 17 1 14 19
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 1 17 20
M  V30 23 2 18 19
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
甘草	Root of Ural Licorice	Radix Glycyrrhizae
贯众	root of Chinese Angelica	Rhizoma Dryopteris crassirhizomae
光果甘草	Licorice	Glycyrrhiza glabra
海桐皮	bark of Oriental Variegated Coralbean	Cortex erythrie
红车轴草	Red Clover	Trifolium pratense
鸡血藤	Suberect Spatholobus Stem	Caulis Millettiae; Caulis spatholobi
箭紫苏叶	Acute Common Perilla Leaf	Perilla frutescens var. acuta [Syn. Perilla frutes
降香	Odoriferous Rosewood	Lignum Dalbergiae odoriferae Rosewood
雷公藤	root of common htreewingnut	radix tripterygii wilfordii
孟买肉豆蔻	Bombay Nutmeg	Myristica malabarica

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7. 相关靶点

基因靶点	靶点位置	参考文献
EPHB2	1p36.12	24631489
MAPK1	22q11.22	24631489
NFKB1	4q24	24631489
TNF	6p21.33	24631489

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8. 相关疾病

疾病名称

疾病类型

参考文献

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