CAS号:520-12-7-柳穿鱼黄素 - Pectolinarigenin-科华智慧

1. 主信息

英文名:	Pectolinarigenin
中文名:	柳穿鱼黄素
CAS编号:	520-12-7
化学分子式：	C₁₇H₁₄O₆
化学分子量：	314.29 g/mol
SMILES：	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O
来源：	蓟鱼眼草米团花金莲花短瓣金莲花
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	pectolinarigenin

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%	640	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 37 39 0 0 0 0 0 0 0999 V2000 0.1649 0.6358 0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3495 0.3710 -0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9183 -1.9513 -0.2603 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0512 2.8051 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 -3.0497 -0.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4798 0.3935 0.2236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8525 -0.7093 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 0.5194 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9287 -0.5203 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2473 -0.7677 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -1.9384 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 -0.2811 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 -1.7595 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 1.7000 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9867 0.4147 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3361 1.6460 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 -1.2294 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9267 0.8951 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 -1.0028 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 1.1215 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1384 0.1726 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0509 0.9187 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9632 1.6161 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 -2.6608 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 2.6565 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8434 -2.1471 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 1.6474 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 -1.7432 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6531 2.0543 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2993 -2.6965 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4357 3.5552 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4627 0.8743 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9606 0.3292 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3478 1.9493 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 2.4855 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7757 1.6707 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0495 1.6255 -0.1949 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 15 1 0 0 0 0 2 22 1 0 0 0 0 3 10 1 0 0 0 0 3 30 1 0 0 0 0 4 16 1 0 0 0 0 4 31 1 0 0 0 0 5 11 2 0 0 0 0 6 21 1 0 0 0 0 6 23 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 15 2 0 0 0 0 11 13 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 17 19 1 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 21 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 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 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3

4.3 InChlKey

GPQLHGCIAUEJQK-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)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 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 C 1.73205 -8.88178e-16 0 0
M  V30 12 O 1.73205 -1 0 0
M  V30 13 C 0.866025 0.5 0 0
M  V30 14 C 0.866025 1.5 0 0
M  V30 15 O 1.73205 2 0 0
M  V30 16 C 0 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 -8.88178e-16 -1 0 0
M  V30 21 O -1.73205 -1.77636e-15 0 0
M  V30 22 C -1.73205 -1 0 0
M  V30 23 O -1.73205 2 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 2 5 6
M  V30 7 1 6 7
M  V30 8 1 6 9
M  V30 9 2 7 8
M  V30 10 1 9 15
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 13 19
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 1 14 16
M  V30 19 2 16 17
M  V30 20 1 17 18
M  V30 21 1 17 23
M  V30 22 2 18 19
M  V30 23 1 18 21
M  V30 24 1 19 20
M  V30 25 1 21 22
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
大蓟	all-grass of Thistle	Herba Cirsii Japonici;Radix Cirsii Japonici;Herba
大蓟	all-grass of Thistle	Herba Cirsii Japonici;Radix Cirsii Japonici;Herba
红车轴草	Red Clover	Trifolium pratense
洪连	all-grass of Shorttube Lagotis	Herba Lagotidis
假连翘叶	Creeping Skyflower Leaf	Duranta repens
芥穗	all-grass of Fineleaf Schizonepeta	Herba Schizonepetae
金莲花	flower of Chinese Globeflower	Flos Trollii chinensis
荆芥穗	Schizonepetae Spica	-
苦树皮	Indian Quassiawood Bark	Picrasma quassioides [Syn. Picrasma ailanthoides]
麻黄	Ephedra	Herba Ephedrae

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7. 相关靶点

基因靶点	靶点位置	参考文献
BCL2	18q21.33	27735939
BCL2L1	20q11.21	27735939
CCND1	11q13.3	27735939
MCL1	1q21.2	27735939
PTPN6	12p13.31	27735939
STAT3	17q21.2	27735939

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8. 相关疾病

疾病名称	疾病类型	参考文献
Neoplasm Invasiveness	phenotype	27735939
Osteosarcoma	disease	27735939

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