CAS号:491-67-8-黄芩素 - Baicalein-科华智慧

1. 主信息

英文名:	Baicalein
中文名:	黄芩素
CAS编号:	491-67-8
化学分子式：	C₁₅H₁₀O₅
化学分子量：	270.24 g/mol
SMILES：	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O
来源：	黄芩短葶飞蓬肾茶鸡骨香小叶棘豆
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	baicalein

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%	60	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	280	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	150	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	230	点击购买	2-8℃	现货	-
科华智慧	25g	≥98%	691	点击购买	2-8℃	现货	-
科华智慧	100g	≥98%	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 30 32 0 0 0 0 0 0 0999 V2000 0.4895 0.8121 -0.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 -2.0081 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 0.2257 -0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 2.7306 -0.1903 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0157 -2.9664 0.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -0.6482 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 0.6161 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 -0.2970 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8391 -0.7881 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5742 -1.8277 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8789 -1.5637 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 0.0266 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6759 1.7510 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6445 0.3488 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 1.6155 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 -0.8734 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 1.2343 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 -0.5676 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5755 1.5403 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4841 0.6393 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 -2.4280 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2261 2.7386 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3569 -1.8136 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 1.9512 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7391 -1.2666 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9282 2.4791 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5435 0.8777 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7823 -2.7156 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2255 -0.7196 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7766 2.4531 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 20 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 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

5,6,7-trihydroxy-2-phenylchromen-4-one

4.2 InChl

InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H

4.3 InChlKey

FXNFHKRTJBSTCS-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)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 20 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 3 0 0
M  V30 2 C 5.19615 2 0 0
M  V30 3 C 4.33013 1.5 0 0
M  V30 4 C 3.4641 2 0 0
M  V30 5 C 3.4641 3 0 0
M  V30 6 C 4.33013 3.5 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 -4.44089e-16 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 1.22125e-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 -2.22045e-15 -1 0 0
M  V30 19 O -1.73205 4.44089e-16 0 0
M  V30 20 O -1.73205 2 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 4 5
M  V30 6 1 4 7
M  V30 7 2 5 6
M  V30 8 1 7 13
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 17
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 12 14
M  V30 17 2 14 15
M  V30 18 1 15 16
M  V30 19 1 15 20
M  V30 20 2 16 17
M  V30 21 1 16 19
M  V30 22 1 17 18
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
半夏	tuber of Pinellia	Rhizoma Pinelliae
半枝莲	all - grass of Barbed Skullcap	Herba Scutellariae barbatae
蓖麻子	Castor Seed	Semen Ricini
冰片	Borneol	Borneolum syntheticum
并头黄芩	Twinflower Skullcap	Scutellaria scordifolia
布渣叶	Microctis Folium	-
车前	Asiatic Plantain Equivalent plant: Plantago major	Plantago asiatica
车前草	all-grass of Rippleseed plantain	Herba Plantaginis
车前子	seed of Asiatic pantain	Semen Plantaginis
赤芍	Red Peony root	Radix Paeoniae Rubra

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7. 相关靶点

基因靶点	靶点位置	参考文献
CAPN2	1q41	31000696
CDH1	16q22.1	31000696
FN1	2q35	31000696
FOXO3	6q21	25948105
HMOX1	22q12.3	28859441
IL1B	2q14.1	28859441
MAP2K7	19p13.2	25948105
MAPK1	22q11.22	25948105
MAPK3	16p11.2	25948105
NFE2L2	2q31.2	28859441

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8. 相关疾病

疾病名称	疾病类型	参考文献
Inflammation	phenotype	28859441
Kidney Diseases	group	28859441
Lung Neoplasms	group	25948105

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