CAS号:569-83-5-黄腐醇 - Xanthohumol-科华智慧

1. 主信息

英文名:	Xanthohumol
中文名:	黄腐醇
CAS编号:	569-83-5
化学分子式：	C₂₁H₂₂O₅
化学分子量：	354.4 g/mol
SMILES：	CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=CC=C(C=C2)O)O)C
来源：	假地豆苦参槲蕨肾叶山蚂蝗啤酒花
结构类型：	查耳酮类/二氢查耳酮类
其它名称或标识：	(2E)-1-(2,4-dihydroxy-6-methoxy-3-(3-methyl-2-buten-1-yl)phenyl)-3-(4-hydroxyphenyl)-2-propen-1-one (2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-2-propen-1-one 1-(2,4-dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)-2-propen-1-one 2,4,4',6-tetrahydroxy-3-(3,3-dimethylallyl)chalcone desmethylxanthohumol

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 48 49 0 0 0 0 0 0 0999 V2000 0.6769 -3.2654 0.9171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 0.6946 -1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 -1.0502 1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 -1.9854 -2.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1071 1.8059 1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 -0.1690 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 0.9551 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 -0.2430 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 -1.2832 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 -1.1159 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 -2.2398 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 -2.1562 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9881 2.1588 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 -1.3725 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 3.4046 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -0.6782 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 3.7287 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 4.5690 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5647 -0.7110 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7593 -0.0500 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -4.4628 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7815 0.2962 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8360 0.2131 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9119 0.9226 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 0.8397 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0044 1.1943 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 0.6282 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 1.1696 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 -2.9010 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 1.9900 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1246 -0.1453 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 2.8738 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 4.3071 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 4.3451 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 4.2886 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 5.3819 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4328 4.9426 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 0.4902 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -0.1391 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 -1.2409 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -4.9391 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 -4.2637 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 -5.1475 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9643 0.0851 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 -0.0558 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9379 1.1926 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8108 1.0463 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7641 1.9158 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 38 1 0 0 0 0 3 10 1 0 0 0 0 3 39 1 0 0 0 0 4 14 2 0 0 0 0 5 26 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 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-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

4.2 InChl

InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+

4.3 InChlKey

ORXQGKIUCDPEAJ-YRNVUSSQSA-N

4.4 Canonical SMILES

CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=CC=C(C=C2)O)O)C

4.5 lsomeric SMILES

CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C

4.6 SDF文件

补充中

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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
槐花	flower bud of Japanese pagodatree	flos Sophorae
苦参	root of Lightyellow sophora	Radix Sophorae flavescentis
啤酒花	European Hop Female-flower	Humulus lupulus

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7. 相关靶点

基因靶点	靶点位置	参考文献
CCL2	17q12	30999670
CXCL1	4q13.3	30999670
GSK3B	3q13.33	28285192
HMGB1	13q12.3	28285192
ICAM1	19p13.2	23503627
KEAP1	19p13.2	28285192
NFE2L2	2q31.2	25843659
NFE2L2	2q31.2	28285192
NFKB1	4q24	23503627
NFKB1	4q24	28285192

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8. 相关疾病

疾病名称	疾病类型	参考文献
Acute Lung Injury	disease	28285192
Diabetes Mellitus	group	30999670
Endometriosis	disease	22447626
Hemorrhage	phenotype	28188927
Neoplasm Invasiveness	phenotype	23503627
Non-alcoholic Fatty Liver Disease	disease	30999670
Obesity	disease	30999670
Peritoneal Diseases	group	22447626
Thrombosis	phenotype	28188927

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