CAS号:480-19-3-异鼠李素 - Isorhamnetin-科华智慧

1. 主信息

英文名:	Isorhamnetin
中文名:	异鼠李素
CAS编号:	480-19-3
化学分子式：	C₁₆H₁₂O₇
化学分子量：	316.26 g/mol
SMILES：	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
来源：	黄花蒿莲北柴胡合欢菟丝子
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	3,4',5,7-tetrahydroxy-3'-methoxy-flavone 3,4',5,7-tetrahydroxy-3'-methoxyflavone 3-methyl-quercetin 3-methylquercetin 3-O-methylquercetin

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%	200	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 35 37 0 0 0 0 0 0 0999 V2000 -0.5812 -0.8939 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 2.6164 -0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6067 1.7783 0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5824 -0.5629 1.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 2.8316 -0.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8278 -2.9639 0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6822 -0.8961 -0.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 0.4980 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 0.2460 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 -0.7467 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 -0.0531 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 1.5037 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 1.7115 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9483 0.5871 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6979 -1.9125 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4457 -0.1692 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 -0.2201 -1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0832 -1.8278 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 -0.5804 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 -0.4521 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5499 -0.5030 -1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 -0.6190 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 0.6281 2.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 -2.8855 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0223 -0.0417 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5748 -0.1331 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7867 -0.5126 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9739 -0.6320 -2.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 3.3990 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9817 2.5161 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7649 -2.7203 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0808 -0.9808 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4499 1.3564 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 1.0631 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8196 0.3703 3.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 29 1 0 0 0 0 3 14 1 0 0 0 0 3 30 1 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 5 13 2 0 0 0 0 6 18 1 0 0 0 0 6 31 1 0 0 0 0 7 22 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 21 2 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

4.3 InChlKey

IZQSVPBOUDKVDZ-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)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 23 25 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 -2.22045e-16 0 0
M  V30 6 C -2.59808 0.5 0 0
M  V30 7 C -1.73205 -2.22045e-16 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 -1.22125e-15 2 0 0
M  V30 12 O -1.11022e-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 3.33067e-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 1.11022e-15 0 0
M  V30 21 O 1.73205 3 0 0
M  V30 22 O -1.73205 2 0 0
M  V30 23 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 23
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 1 10 22
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 1 13 18
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 14 21
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 16 20
M  V30 24 2 17 18
M  V30 25 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
白扁豆	White Hyacinth Bean	Semen Lablab Album
白果	Ginkgo seed	Semen Ginkgo
白果叶	Ginkgo Leaf	Ginkgo biloba
败酱	Whiteflower Patrinia Equivalent plant: Patrinia sc	Patrinia villosa
败酱草	All - grass of Dahurian Patrinia	Herba Patriniae
白头翁	Root of Chinese Pulsatilla	Radix Pulsatillae
白鲜皮	Dictamni Cortex	-
萹蓄	all-grass of common knotgrass	Herba Polygoni Avicularis
播娘蒿	Flixweed Tansymustard Seed	Descurainia sophia
布渣叶	Microctis Folium	-

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7. 相关靶点

基因靶点	靶点位置	参考文献
CAMK2G	10q22.2	31138329
CASP3	4q35.1	21951288
CASP8	2q33.1	21951288
CCNB1	5q13.2	31590241
CRMP1	4p16.2	31138329
CSK	15q24.1	23824743
PARP1	1q42.12	21951288
WEE1	11p15.4	31590241

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8. 相关疾病

疾病名称	疾病类型	参考文献
Blood Pressure	phenotype	25076013
Colorectal Neoplasms	group	23824743
Triple Negative Breast Neoplasms	disease	31138329

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