CAS号:520-33-2-橙皮素 - Hesperetin-科华智慧

1. 主信息

英文名:	Hesperetin
中文名:	橙皮素
CAS编号:	520-33-2
化学分子式：	C₁₆H₁₄O₆
化学分子量：	302.28 g/mol
SMILES：	COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O
来源：	半边莲虎杖显齿蛇葡萄圆头蒿甜橙
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	(-)-hesperetin 3',5,7-trihydroxy-4'-methoxyflavanone hesperetin hesperitin

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	1g	97%(HPLC)	48	点击购买	2-8℃	现货	-
科华智慧	5g	97%(HPLC)	78	点击购买	2-8℃	现货	-
科华智慧	25g	97%(HPLC)	208	点击购买	2-8℃	现货	-
科华智慧	100g	97%(HPLC)	608	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 36 38 0 1 0 0 0 0 0999 V2000 0.5141 -0.7165 -0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 2.9075 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 1.6876 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7287 -0.1582 0.1622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1906 -0.0387 -2.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6374 -3.0583 -0.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1075 0.4523 0.5151 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3568 1.7161 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6096 0.2884 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 0.5529 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 1.8292 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 -0.6497 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 0.1990 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3808 0.2282 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 0.5452 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -1.8637 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6046 0.0489 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6753 -0.6721 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 -1.8737 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7646 0.0782 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 -0.0115 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2364 -1.4911 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 0.5071 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 2.6029 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 1.7019 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 0.2332 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 0.2969 2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0227 -2.8023 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7628 -0.6887 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3599 0.0325 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6809 1.4608 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5032 0.0217 -2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5934 -2.8800 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8534 -2.0426 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3264 -1.4419 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9694 -2.0104 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 15 1 0 0 0 0 3 31 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 17 1 0 0 0 0 5 32 1 0 0 0 0 6 19 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 20 2 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1

4.3 InChlKey

AIONOLUJZLIMTK-AWEZNQCLSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O

4.5 lsomeric SMILES

COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 1 0 0
M  V30 2 O 4.33013 1.5 0 0
M  V30 3 C 3.4641 1 0 0
M  V30 4 C 3.4641 -2.22045e-16 0 0
M  V30 5 C 2.59808 -0.5 0 0
M  V30 6 C 1.73205 -5.55112e-16 0 0
M  V30 7 C 1.73205 1 0 0
M  V30 8 C 2.59808 1.5 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 6.66134e-16 -2 0 0
M  V30 12 O 1.9984e-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 1.77636e-15 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 6.66134e-15 0 0
M  V30 21 O -1.73205 -3 0 0
M  V30 22 O 4.33013 -0.5 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 1 6 9
M  V30 10 2 7 8
M  V30 11 1 9 19
M  V30 12 1 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
防己	Root of Fourstamen Stephania	Radix Stephaniae Tetrandrae
胡黄连	Picrorhizae Rhizoma	-
金钱草	Christi Loosestrife	Herba Glechomae Longitubae
荆芥	all-grass of Fineleaf Schizonepeta	Herba Schizonepetae
荆芥穗	Schizonepetae Spica	-
木棉花	Flower of Common Bombax	Flos Gossampini
柠檬	Lemon Equivalent plant: Citrus limonia	Citrus limon
香橼	Citri Fructus	-
薤白	bulb of longstamen onion	Bulbus Allii Macrostemi

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7. 相关靶点

基因靶点	靶点位置	参考文献
CASP3	4q35.1	27714757
GLO1	6p21.2	29160087
IFNG	12q15	27714757
NOS2	17q11.2	27714757
SCN5A	3p22.2	30650182
TNF	6p21.33	27714757

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8. 相关疾病

疾病名称	疾病类型	参考文献
Liver Failure, Acute	disease	27714757
Obesity	disease	29160087

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