CAS号:20575-57-9-毛蕊异黄酮 - Calycosin-科华智慧

1. 主信息

英文名:	Calycosin
中文名:	毛蕊异黄酮
CAS编号:	20575-57-9
化学分子式：	C₁₆H₁₂O₅
化学分子量：	284.26 g/mol
SMILES：	COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O
来源：	甘草黄耆蒙古黄耆多序岩黄芪
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	7,3'-dihydroxy-4'-methoxyisoflavone calycosin

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%	576	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 33 35 0 0 0 0 0 0 0999 V2000 -2.0085 1.8474 -0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 -1.9224 -0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5725 0.0683 -0.3007 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2456 0.2192 2.1372 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4414 0.1722 0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 0.4229 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3601 -0.5514 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 0.3302 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 -0.7873 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 0.7584 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 1.6160 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 0.3179 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 0.2546 -1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 -1.6231 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2096 1.0042 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5478 0.2302 0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 0.1546 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4879 0.1670 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1021 -0.0640 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6243 -1.3747 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1395 -1.2403 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 2.5619 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 0.3755 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 0.2621 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 -2.6508 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 2.0246 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0002 0.1089 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3121 -2.2134 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 0.1946 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9092 -0.6785 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8382 -1.7958 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8379 -1.7857 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2285 -1.1416 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 9 2 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 0 0 0 4 29 1 0 0 0 0 5 19 1 0 0 0 0 5 30 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 2 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 15 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 18 2 0 0 0 0 13 24 1 0 0 0 0 14 20 2 0 0 0 0 14 25 1 0 0 0 0 15 19 2 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 20 28 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one

4.2 InChl

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

4.3 InChlKey

ZZAJQOPSWWVMBI-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=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 6.9282 3 0 0
M  V30 2 O 6.06218 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 3.4641 3 0 0
M  V30 8 C 4.33013 3.5 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 C 2.59808 0.5 0 0
M  V30 11 O 1.73205 -1.11022e-15 0 0
M  V30 12 C 0.866025 0.5 0 0
M  V30 13 C 0.866025 1.5 0 0
M  V30 14 C 1.73205 2 0 0
M  V30 15 O 1.73205 3 0 0
M  V30 16 C 4.44089e-16 2 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 C -0.866025 0.5 0 0
M  V30 19 C -0 -0 0 0
M  V30 20 O -1.73205 -2.9976e-15 0 0
M  V30 21 O 6.06218 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 21
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 9
M  V30 10 2 7 8
M  V30 11 1 9 14
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 12 19
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 1 13 16
M  V30 19 2 14 15
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 18 20
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
蜂胶	Propolis	Apis mellifera ligustica
甘草	Root of Ural Licorice	Radix Glycyrrhizae
谷精草	Pipewort Flower	Flos Eriocauli
广枣	fruit of Axillary choerospondias	Fructus Choerospondiatis
海桐皮	bark of Oriental Variegated Coralbean	Cortex erythrie
红芪	Hedysari Radix	-
胡芦巴	Trigonellae Semen	-
黄芪	root of Membranous Milkvetch	Radix Astragali
鸡冠刺桐	Extreme-wide Coralbean	Erythrina latissima
鸡血藤	Suberect Spatholobus Stem	Caulis Millettiae; Caulis spatholobi

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	29096683
AKT1	14q32.33	31174572
BATF2	11q13.1	31174572
BAX	19q13.33	31174572
CXCL8	4q13.3	27678042
EGFR	7p11.2	29096683
ESR1	6q25.1-q25.2	21612861
GABPA	21q21.3	27678042
GPER1	7p22.3	29096683
HMOX1	22q12.3	27678042

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8. 相关疾病

疾病名称	疾病类型	参考文献
Inflammation	phenotype	27678042

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