CAS号:481-53-8-橘皮素 - Tangeretin-科华智慧

1. 主信息

英文名:	Tangeretin
中文名:	橘皮素
CAS编号:	481-53-8
化学分子式：	C₂₀H₂₀O₇
化学分子量：	372.4 g/mol
SMILES：	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC
来源：	酸橙
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	4',5,6,7,8-pentamethoxy-flavone 4',5,6,7,8-pentamethoxyflavone tangeretin tangeritin

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%	80	点击购买	2-8℃	现货	-
科华智慧	100mg	≥95%(HPLC)	304	点击购买	2-8℃	现货	-
科华智慧	1g	≥95%(HPLC)	640	点击购买	2-8℃	现货	-
科华智慧	5g	≥95%(HPLC)	2240	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 47 49 0 0 0 0 0 0 0999 V2000 0.5632 0.3980 -0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 -2.2507 0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 2.6343 -0.2723 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9476 0.0373 0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 2.4799 -0.2112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0892 -3.3046 0.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8843 0.2628 -0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -0.9775 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 0.2584 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 -1.0599 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5633 1.4219 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 0.1055 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9559 1.3439 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 -0.7407 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6034 -2.1884 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 -1.9848 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 -0.4774 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 -1.4331 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 0.7284 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 -1.1844 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6847 0.9771 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5462 0.0207 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8053 -2.9440 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 3.3378 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5721 0.1331 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0785 2.8910 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3383 1.5152 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 -2.8718 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 -2.3745 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 1.4874 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7023 -1.9311 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0137 1.9325 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 -3.9647 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9539 -2.9879 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6513 -2.4551 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0462 2.7570 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5557 3.5619 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 4.2803 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2494 -0.6864 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6540 0.0608 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3449 1.0956 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6909 2.1238 -2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 3.1012 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6691 3.8073 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1345 1.6099 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9340 2.3551 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4262 1.5387 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 12 1 0 0 0 0 4 25 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 15 2 0 0 0 0 7 22 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 22 2 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 21 32 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 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3

4.3 InChlKey

ULSUXBXHSYSGDT-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 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 2.22045e-15 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 -8.88178e-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 -7.21645e-16 -1 0 0
M  V30 21 C -0.866025 -1.5 0 0
M  V30 22 O -1.73205 -1.55431e-15 0 0
M  V30 23 C -1.73205 -1 0 0
M  V30 24 O -1.73205 2 0 0
M  V30 25 C -2.59808 1.5 0 0
M  V30 26 O -2.22045e-15 3 0 0
M  V30 27 C -0.866025 3.5 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 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 16 26
M  V30 21 1 17 18
M  V30 22 1 17 24
M  V30 23 2 18 19
M  V30 24 1 18 22
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 22 23
M  V30 28 1 24 25
M  V30 29 1 26 27
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
苍耳子	fruit of Siberian Cockleblur	Fructus Xanthii sibirici
陈皮	Dried Tangerine Peel	Pericarpium Citri Reticulatae
花椒	Pricklyash Peel	Pericarpium Zanthoxyli
化橘红	Pummelo Peel	Exocarpium Citri grandis
花生衣	Semino-dermis Arachidis	Testa Arachidis Hypogaeae
金桔	Oval Kumquat Equivalent plant: Fortunella crassifo	Fortunella margarita
橘白	Pericarpium Citri reticulatae	-
橘根	Radix Citri reticulatae	-
橘络	Citri Fructus Retinervus	-
橘皮	Tangerine Pericarp	Citrus reticulata

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7. 相关靶点

基因靶点	靶点位置	参考文献
ABCB1	7q21.12	27058921
ABCB1	7q21.12	28958806
ABCC1	16p13.11	28958806
ABCC2	10q24.2	28958806
AKT1	14q32.33	21198542
CD36	7q21.11	31706011
CYP27A1	2q35	31706011
FABP4	8q21.13	31706011
FAT1	4q35.2	31706011
G6PD	Xq28	31706011

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8. 相关疾病

疾病名称	疾病类型	参考文献
Chemical and Drug Induced Liver Injury	disease	28958806
Neoplasms	group	27058921
Platelet aggregation	phenotype	24135020
Thrombosis	phenotype	24135020

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