CAS号:529-53-3-野黄芩素 - Scutellarein-科华智慧

1. 主信息

英文名:	Scutellarein
中文名:	野黄芩素
CAS编号:	529-53-3
化学分子式：	C₁₅H₁₀O₆
化学分子量：	286.24 g/mol
SMILES：	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O
来源：	黄芩短葶飞蓬红花蕺菜长管大青
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	(2S)-2,3-dihydro-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one 4',5,6,7-tetrahydroxy-flavanone 4',5,6,7-tetrahydroxyflavanone 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one 6-hydroxy-apigenin

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%	160	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 31 33 0 0 0 0 0 0 0999 V2000 0.1882 0.7621 -0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 -1.9395 0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3196 0.3400 -0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 2.8094 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 -2.9700 0.1849 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5107 0.6998 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7936 -0.6397 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 0.6067 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 -0.3714 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 -1.8450 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1869 -0.7381 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4322 -0.0909 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 -1.6245 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9481 1.7653 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 0.4225 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3400 1.6714 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 -1.0173 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 1.1025 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6878 -0.7520 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 1.3679 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1749 0.4406 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 -2.5080 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 2.7392 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 -1.9474 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 1.8392 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3644 -1.4801 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6668 2.2980 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 -2.6664 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5701 -0.5983 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 2.5600 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9706 -0.0477 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 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 15 1 0 0 0 0 3 29 1 0 0 0 0 4 16 1 0 0 0 0 4 30 1 0 0 0 0 5 10 2 0 0 0 0 6 21 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 17 19 1 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 21 2 0 0 0 0 19 26 1 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

5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

4.2 InChl

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

4.3 InChlKey

JVXZRQGOGOXCEC-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)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 -1.9984e-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 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 1.11022e-16 1 0 0
M  V30 19 O 1.73205 1.88738e-15 0 0
M  V30 20 O 1.73205 -2 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 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 13
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 17
M  V30 15 2 11 12
M  V30 16 1 12 13
M  V30 17 1 12 14
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 1 15 20
M  V30 21 2 16 17
M  V30 22 1 16 19
M  V30 23 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
百合	Bulb of Greenish Lily	Bulbus Lilii
白药子	Radix Stephaniae Cepharanthae.	-
半枝莲	all - grass of Barbed Skullcap	Herba Scutellariae barbatae
车前草	all-grass of Rippleseed plantain	Herba Plantaginis
臭茉莉	Fragrant Glorybower	Clerodendron fragrans
滇黄芩	Yunnan Skullcap	Scutellaria amoena
韩信草	Indian Skullcap	Scutellaria indica
红花	Safflower	Flos Carthami
黄芩	root of Baikal skullcap	Radix Scutellariae
假连翘叶	Creeping Skyflower Leaf	Duranta repens

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型