CAS号:487-52-5-紫铆因 - Butein-科华智慧

1. 主信息

英文名:	Butein
中文名:	紫铆因
CAS编号:	487-52-5
化学分子式：	C₁₅H₁₂O₅
化学分子量：	272.25 g/mol
SMILES：	C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O
来源：	-
结构类型：	查耳酮类/二氢查耳酮类
其它名称或标识：	2',3,4,4'-tetrahydroxychalcone 2',4',3,4-tetrahydroxychalcone butein

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≥98%	160	点击购买	2-8℃	现货	-
科华智慧	100mg	≥97%	560	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 32 33 0 0 0 0 0 0 0999 V2000 2.7955 -0.1798 2.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9095 -1.0693 -0.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2232 1.4932 -0.5899 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0477 1.6549 -0.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 -2.4230 0.1665 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6376 -0.4873 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 -0.3090 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 -0.0119 1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -1.2032 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -0.9932 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -0.3185 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 -1.0206 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 1.0586 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 -0.3925 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7825 -0.3645 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 0.6575 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 0.3514 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0402 0.8393 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 1.0032 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6908 1.7147 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 -2.0746 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 -0.6964 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 -2.0872 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 1.6493 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2197 0.6763 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0373 1.0356 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 0.4897 -2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 2.7796 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 -0.6856 2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6664 -0.4581 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5554 1.7613 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9024 2.5937 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 29 1 0 0 0 0 2 15 1 0 0 0 0 2 30 1 0 0 0 0 3 18 1 0 0 0 0 3 31 1 0 0 0 0 4 19 1 0 0 0 0 4 32 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 17 2 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 20 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 19 2 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 19 20 1 0 0 0 0 20 28 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

4.2 InChl

InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+

4.3 InChlKey

AYMYWHCQALZEGT-ORCRQEGFSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 1.5 0 0
M  V30 2 C -3.4641 1 0 0
M  V30 3 C -4.33013 1.5 0 0
M  V30 4 C -4.33013 2.5 0 0
M  V30 5 C -3.4641 3 0 0
M  V30 6 C -2.59808 2.5 0 0
M  V30 7 C -1.73205 3 0 0
M  V30 8 C -0.866025 2.5 0 0
M  V30 9 C -0.866025 1.5 0 0
M  V30 10 O -1.73205 1 0 0
M  V30 11 C -1.83187e-15 1 0 0
M  V30 12 C 0.866025 1.5 0 0
M  V30 13 C 1.73205 1 0 0
M  V30 14 C 1.73205 3.88578e-15 0 0
M  V30 15 C 0.866025 -0.5 0 0
M  V30 16 C -0 -0 0 0
M  V30 17 O 2.59808 -0.5 0 0
M  V30 18 O 0.866025 2.5 0 0
M  V30 19 O -5.19615 3 0 0
M  V30 20 O -5.19615 1 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 20
M  V30 6 1 4 5
M  V30 7 1 4 19
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 1 11 16
M  V30 15 2 11 12
M  V30 16 1 12 13
M  V30 17 1 12 18
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 14 17
M  V30 21 2 15 16
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
刺槐花	Black Locust Flower	Robinia pseudoacacia
降香	Odoriferous Rosewood	Lignum Dalbergiae odoriferae Rosewood
荆芥穗	Schizonepetae Spica	-
苦豆子	Foxtail-like Sophora	Sophora alopecuroides
昆布	Kelp or Tangle	Thallus Lamiriae
狼把草	Herba bidentis tripartitae	-
葎草	Redflowered Swisscentaury	Rhaponticum carthamoides
密花豆	Suberect Spatholobus	Spatholobus suberectus
墨旱莲	all-grass of Yerbadetajo	herba ecliptae
杞子	True Lacquer Seed	Rhus verniciflua [Syn. Toxicadendron verniciflum ]

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	24919544
AKT1	14q32.33	27465039
AKT1	14q32.33	30158592
CASP3	4q35.1	22114764
CASP8	2q33.1	22114764
CASP9	1p36.21	22114764
CDK2	12q13.2	22114764
CDK4	12q14.1	22114764
CHUK	10q24.31	22114764
GCLC	6p12.1	21964506

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8. 相关疾病

疾病名称	疾病类型	参考文献
Insulin Resistance	phenotype	30158592
Liver neoplasms	group	21131551
Neoplasm Metastasis	phenotype	21131551
Obesity	disease	30158592
Obesity	disease	27159578
Prostatic Neoplasms	group	22114764
Weight Gain	phenotype	30158592

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