CAS号:40957-83-3-黄豆黄素 - Glycitein-科华智慧

1. 主信息

英文名:	Glycitein
中文名:	黄豆黄素
CAS编号:	40957-83-3
化学分子式：	C₁₆H₁₂O₅
化学分子量：	284.26 g/mol
SMILES：	COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O
来源：	黄耆大豆朝鲜槐
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one glycitein

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%	432	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 33 35 0 0 0 0 0 0 0999 V2000 0.6763 2.1619 0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7209 -1.5527 -0.3738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -1.7459 -0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 1.1377 -0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5844 -0.6511 0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 -0.1441 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 0.4915 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 1.2067 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 -0.5742 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 0.1930 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3906 -1.0736 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 1.6360 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 -0.6419 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 1.7462 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 0.7099 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2541 0.2305 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 -0.1292 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 -0.0528 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5184 -0.4126 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2521 -0.3745 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 -2.1608 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 -2.1294 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 2.6888 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2842 2.5994 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 0.4784 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 -0.1641 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 -0.0199 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0052 -0.6627 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 0.3754 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0347 -2.8303 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 -2.7496 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5940 -1.4047 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9312 -0.5781 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 9 2 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 12 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 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 15 2 0 0 0 0 14 24 1 0 0 0 0 16 18 1 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 20 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one

4.2 InChl

InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

4.3 InChlKey

DXYUAIFZCFRPTH-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)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 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 C 1.73205 -1 0 0
M  V30 10 O 1.73205 -5.55112e-16 0 0
M  V30 11 C 0.866025 -1.5 0 0
M  V30 12 C 0.866025 -2.5 0 0
M  V30 13 O 1.73205 -3 0 0
M  V30 14 C 4.44089e-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 -8.88178e-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 -2.59808 0.5 0 0
M  V30 21 O 5.19615 -3 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 1 4 21
M  V30 7 2 5 6
M  V30 8 1 6 13
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 2 11 12
M  V30 15 1 11 14
M  V30 16 1 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 1 17 20
M  V30 23 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
川党参	Szechwan Tangshen	Codonopsis tangshen
川乌	root of Common Monkshood	Radix Aconiti
大豆	Soybean	Glycine max
淡豆豉	Fermented Soybean	Semen Sojae Praeparata
党参	root Pilose Asiabell	Radix Codonopsis pilosulae
断血流	Clinopodium Herb	Herba Clinopodii
葛花	flower bud of lobed kudzuvine	flos puerariae lobatae
枸杞子	fruit of Chinese Wolfberry	Fructus Lycii
黑大豆	Black Soyabean	Glycine max
金莲花	flower of Chinese Globeflower	Flos Trollii chinensis

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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