CAS号:520-28-5-7-O-甲基白杨素 - Tectochrysin-科华智慧

1. 主信息

英文名:	Tectochrysin
中文名:	7-O-甲基白杨素
CAS编号:	520-28-5
化学分子式：	C₁₆H₁₂O₄
化学分子量：	268.26 g/mol
SMILES：	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O
来源：	-
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	tectochrysin

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%	800	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 34 0 0 0 0 0 0 0999 V2000 0.3418 -0.6586 -0.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1587 -2.1680 -0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3297 2.5033 0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 3.2443 0.1494 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4561 0.9731 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 -0.3400 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 0.3729 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 2.0695 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8273 1.2386 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9001 -1.3982 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -0.0811 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 1.6747 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2706 -1.1373 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 0.1782 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 0.7289 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 -1.3225 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9959 0.3003 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3403 -1.7511 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 -0.9396 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 -3.4874 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4816 -2.3983 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 2.4781 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8024 0.3754 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 1.6912 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2629 -1.9723 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7676 0.9295 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -2.7158 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3652 -1.2737 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 3.1536 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 -3.7281 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0399 -3.6455 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4655 -4.1812 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 9 1 0 0 0 0 3 29 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 2 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 19 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-7-methoxy-2-phenylchromen-4-one

4.2 InChl

InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3

4.3 InChlKey

IRZVHDLBAYNPCT-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 -1.5 0 0
M  V30 2 O 5.19615 -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 2.59808 -1.5 0 0
M  V30 8 C 3.4641 -1 0 0
M  V30 9 O 1.73205 -1 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C 0.866025 -2.5 0 0
M  V30 12 C 1.73205 -3 0 0
M  V30 13 O 1.73205 -4 0 0
M  V30 14 C -3.88578e-16 -1 0 0
M  V30 15 C -0.866025 -1.5 0 0
M  V30 16 C -1.73205 -1 0 0
M  V30 17 C -1.73205 3.33067e-16 0 0
M  V30 18 C -0.866025 0.5 0 0
M  V30 19 C -0 -0 0 0
M  V30 20 O 3.4641 -4 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 20
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 10 14
M  V30 15 1 11 12
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 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
防风	root of Divaricate Saposhnikovia	Radix Saposhnikoviae divaricatae
蜂胶	Propolis	Apis mellifera ligustica
山羊	Wild poplar	Populus davidiana
益智	Alpiniae Oxyphyliae Fructus	-
益智仁	Sharpleaf Galangal	Alpinia oxyphylla

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7. 相关靶点

基因靶点	靶点位置	参考文献
BAX	19q13.33	25083589
BCL2	18q21.33	25083589
CASP3	4q35.1	25083589
CASP8	2q33.1	25083589
CASP9	1p36.21	25083589
FAS	10q23.31	25083589
FASN	17q25.3	25083589
NFKB1	4q24	26123287
NKX3-1	8p21.2	25083589
STAT3	17q21.2	25083589

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8. 相关疾病

疾病名称	疾病类型	参考文献
Colonic Neoplasms	group	26123287
Lung Neoplasms	group	25083589

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