CAS号:528-48-3-漆黄素 - Fisetin-科华智慧

1. 主信息

英文名:	Fisetin
中文名:	漆黄素
CAS编号:	528-48-3
化学分子式：	C₁₅H₁₀O₆
化学分子量：	286.24 g/mol
SMILES：	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O
来源：	甘草黄栌硕苞蔷薇漆树
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-1-benzopyrylium 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-1-benzopyran-4-one 3,3',4',7-Tetrahydroxy-flavone 3,3',4',7-Tetrahydroxyflavone 5-Desoxy-quercetin

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	95%(HPLC)	100	点击购买	-20℃	现货	-
科华智慧	1g	≥98%	48	点击购买	-20℃	现货	-
科华智慧	5g	≥98%	144	点击购买	-20℃	现货	-
科华智慧	25g	≥98%	640	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 31 33 0 0 0 0 0 0 0999 V2000 -0.5692 -0.7563 0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 2.7213 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 3.0029 -0.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8887 -2.7210 0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4771 -0.7346 -2.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 -0.9056 0.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 0.3635 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5178 0.6811 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9262 -0.5768 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 0.0303 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 1.6305 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 1.8729 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 0.8034 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7219 -1.7226 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 -0.1978 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -0.0571 1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1098 -1.6047 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7012 -0.3441 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 -0.5127 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 -0.3724 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 -0.6001 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3860 1.7759 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 -2.7057 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 -0.1324 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 0.1175 2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7818 -0.2424 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 -0.4387 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 2.4278 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 -2.4547 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2643 -1.2665 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1615 -0.6940 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 12 2 0 0 0 0 4 17 1 0 0 0 0 4 29 1 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 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 13 18 2 0 0 0 0 13 22 1 0 0 0 0 14 17 2 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 27 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)-3,7-dihydroxychromen-4-one

4.2 InChl

InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H

4.3 InChlKey

XHEFDIBZLJXQHF-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)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 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 -3 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 C -2.59808 -1.5 0 0
M  V30 8 C -2.59808 -0.5 0 0
M  V30 9 C -1.73205 -2.77556e-15 0 0
M  V30 10 O -1.73205 1 0 0
M  V30 11 C -0.866025 -0.5 0 0
M  V30 12 C -0.866025 -1.5 0 0
M  V30 13 O -1.73205 -2 0 0
M  V30 14 C 2.55351e-15 -2 0 0
M  V30 15 C 0.866025 -1.5 0 0
M  V30 16 C 0.866025 -0.5 0 0
M  V30 17 C -0 -0 0 0
M  V30 18 O 1.73205 -2 0 0
M  V30 19 O -3.4641 -5.77316e-15 0 0
M  V30 20 O -6.06218 -1.5 0 0
M  V30 21 O -6.06218 -3.5 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 21
M  V30 6 1 4 5
M  V30 7 1 4 20
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 13
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 19
M  V30 14 2 9 10
M  V30 15 1 9 11
M  V30 16 1 11 17
M  V30 17 2 11 12
M  V30 18 1 12 13
M  V30 19 1 12 14
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 1 15 18
M  V30 23 2 16 17
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
玳玳花	Citrus Aurantium	-
刀豆	Jack Bean	Semen Cavaliae
东北蛔蒿	Northeast Seriphidium	Seriphidium finitum [Syn. Artemisia finita]
儿茶	Cutch, Black Catechu	Catechu
孩儿茶	Cutechu	Acacia catechu
黄连芽	Chinese Pistache	Pistacia chinensis
降香	Odoriferous Rosewood	Lignum Dalbergiae odoriferae Rosewood
疗伤绒毛花	Kidney Vetch	Anthyllis vulneraria
杧果	Mango Equivalent plant: Mangifera persiciformis	Mangifera indica
野漆树叶	Woods Lcaquertree Leaf	Rhus sylvestris

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7. 相关靶点

基因靶点	靶点位置	参考文献
ADAM9	8p11.22	31438640
AHSA1	14q24.3	31540162
AIMP2	7p22.1	31540162
AKT1	14q32.33	31540162
ATF4	22q13.1	30760707
ATF6	1q23.3	30760707
CCND1	11q13.3	31438640
CD14	5q31.3	31207963
CDKN1A	6p21.2	31438640
CDKN1B	12p13.1	31438640

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8. 相关疾病

疾病名称	疾病类型	参考文献
Bone neoplasms	group	29270805
Inflammation	phenotype	31540162
Kidney Neoplasm	disease	31438640
Longevity	phenotype	30279143
Neoplasm Metastasis	phenotype	31438640
Osteosarcoma	disease	29270805
Pancreatic Neoplasm	disease	30760707
Psoriasis	disease	31540162
Renal Cell Carcinoma	disease	31438640

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