CAS号:491-71-4-金圣草素 - Chryseriol-科华智慧

1. 主信息

英文名:	Chryseriol
中文名:	金圣草素
CAS编号:	491-71-4
化学分子式：	C₁₆H₁₂O₆
化学分子量：	300.26 g/mol
SMILES：	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
来源：	-
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one 8-chrysoeriol chryseriol chrysoeriol

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	5mg	HPLC≥98%	2304	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 34 36 0 0 0 0 0 0 0999 V2000 -0.4465 0.5696 -0.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7383 -1.5556 0.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3563 1.9082 0.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 -2.8610 0.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4695 3.0770 -0.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8166 -0.2837 -0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5673 -0.5501 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 -0.6288 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 0.5859 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -0.5350 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8689 -1.8250 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 -1.7895 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -0.4748 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 1.8071 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 0.6536 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 -1.6345 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 1.8866 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 0.7481 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 0.7422 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -1.5459 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -0.3575 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 2.0631 1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 -2.7223 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 2.6953 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 1.5203 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -2.5702 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6795 0.8088 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3666 -2.4085 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 -2.3440 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4293 2.9501 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 -1.1383 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5047 1.2834 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9274 2.0331 2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2727 3.0370 1.7985 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 13 1 0 0 0 0 2 29 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 11 2 0 0 0 0 5 17 1 0 0 0 0 5 30 1 0 0 0 0 6 21 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3

4.3 InChlKey

SCZVLDHREVKTSH-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)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 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 3 0 0
M  V30 2 O 2.59808 2.5 0 0
M  V30 3 C 2.59808 1.5 0 0
M  V30 4 C 3.4641 1 0 0
M  V30 5 C 3.4641 -5.32907e-15 0 0
M  V30 6 C 2.59808 -0.5 0 0
M  V30 7 C 1.73205 -2.10942e-15 0 0
M  V30 8 C 1.73205 1 0 0
M  V30 9 C 0.866025 -0.5 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C -2.10942e-15 -2 0 0
M  V30 12 O -3.55271e-15 -3 0 0
M  V30 13 C -0.866025 -1.5 0 0
M  V30 14 C -1.73205 -2 0 0
M  V30 15 C -2.59808 -1.5 0 0
M  V30 16 C -2.59808 -0.5 0 0
M  V30 17 C -1.73205 2.22045e-16 0 0
M  V30 18 C -0.866025 -0.5 0 0
M  V30 19 O 0 -0 0 0
M  V30 20 O -3.4641 1.77636e-15 0 0
M  V30 21 O -1.73205 -3 0 0
M  V30 22 O 4.33013 1.5 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 22
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 19
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 11 13
M  V30 16 1 13 18
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 21
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 16 20
M  V30 23 2 17 18
M  V30 24 1 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
半边莲	Chinese Lobelia Herb	Herba Lobeliae Chinensis
刺果松	Bristlecone Pine	Pinus aristata
大风子	Hydnocarpi Anthelminticae Semen	-
滇黄芩	Yunnan Skullcap	Scutellaria amoena
多刺绿绒蒿	Spiny Meconopsis	Meconopsis horridula
蜂胶	Propolis	Apis mellifera ligustica
佛甲草	Linear Stonecrop	Sedum lineare [Syn. Sedum obtuso-lineare ]
鬼箭羽	twig of Winged Euonymus	Ramulus Euonymi
洪连	all-grass of Shorttube Lagotis	Herba Lagotidis
红芪	Hedysari Radix	-

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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