CAS号:578-74-5-芹菜素-7-O-β-D-吡喃葡萄糖苷;大波斯菊苷

1. 主信息

英文名:	Apigetrin
中文名:	芹菜素-7-O-β-D-吡喃葡萄糖苷;大波斯菊苷
CAS编号:	578-74-5
化学分子式：	C₂₁H₂₀O₁₀
化学分子量：	432.4 g/mol
SMILES：	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
来源：	女贞母菊半枝莲密蒙花川梨
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	apigenin 7-O-beta-glucoside apigenin-7-D-glucoside apigenin-7-glucoside apigenin-7-O-beta-D-glucopyranoside apigetrin

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%	48	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 51 54 0 1 0 0 0 0 0999 V2000 -3.3791 0.0852 -0.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5852 0.7311 1.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5906 -1.8550 1.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8314 -2.4194 -1.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2108 -1.2495 2.7093 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6881 -0.0775 -3.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 -0.0292 0.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 4.3609 -0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 3.8482 -0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2515 -3.4933 -0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2539 -1.7437 0.5901 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3232 -1.3327 -0.8807 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4918 -0.7091 1.4184 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9371 -0.9476 -1.4031 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1656 -0.3347 0.7569 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9986 -0.4224 -2.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3886 1.2103 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 0.3604 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 2.5501 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9379 0.8535 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 2.1920 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0474 3.0462 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 2.6858 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 0.4310 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 1.6966 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2715 -0.5986 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3109 -0.5216 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 -1.6531 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3112 -1.4935 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 -2.6250 0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2754 -2.5453 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8000 -2.7363 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0236 -0.4959 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1109 0.1822 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 -1.8094 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 -1.2002 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 -1.1744 -3.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6182 0.4778 -2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0510 -2.5081 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2125 -3.1645 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 -2.0439 2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 0.5850 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 -0.6801 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 3.2074 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4182 2.0610 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 4.5900 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 0.2690 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4483 -1.7362 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1107 -1.4230 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 -3.4409 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8861 -3.2818 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 23 2 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1

4.3 InChlKey

KMOUJOKENFFTPU-QNDFHXLGSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.33013 0.5 0 0
M  V30 2 C -5.19615 -1.06581e-14 0 0
M  V30 3 C -6.06218 0.5 0 0
M  V30 4 C -6.06218 1.5 0 0
M  V30 5 C -5.19615 2 0 0
M  V30 6 C -4.33013 1.5 0 0
M  V30 7 C -3.4641 2 0 0
M  V30 8 C -3.4641 3 0 0
M  V30 9 C -2.59808 3.5 0 0
M  V30 10 O -2.59808 4.5 0 0
M  V30 11 C -1.73205 3 0 0
M  V30 12 C -0.866025 3.5 0 0
M  V30 13 C -6.21725e-15 3 0 0
M  V30 14 C -3.33067e-15 2 0 0
M  V30 15 C -0.866025 1.5 0 0
M  V30 16 C -1.73205 2 0 0
M  V30 17 O -2.59808 1.5 0 0
M  V30 18 O 0.866025 1.5 0 0
M  V30 19 C 0.866025 0.5 0 0
M  V30 20 C 1.73205 4.10783e-15 0 0
M  V30 21 C 1.73205 -1 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C 2.498e-15 -1 0 0
M  V30 24 O -0 -0 0 0
M  V30 25 C -0.866025 -1.5 0 0
M  V30 26 O -0.866025 -2.5 0 0
M  V30 27 O 0.866025 -2.5 0 0
M  V30 28 O 2.59808 -1.5 0 0
M  V30 29 O 2.59808 0.5 0 0
M  V30 30 O -0.866025 4.5 0 0
M  V30 31 O -6.9282 -1.02141e-14 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 31
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 17
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 1 11 16
M  V30 15 2 11 12
M  V30 16 1 12 13
M  V30 17 1 12 30
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 14 18
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 29
M  V30 28 1 21 22
M  V30 29 1 21 28
M  V30 30 1 22 23
M  V30 31 1 22 27
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 1 25 26
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
扁豆花	flower of Hyacinth Dolichos	Flos Dolichoris
独一味	Common Lamiophlomis	Lamiophlomis rotata [Syn. Phlomis rotata ]
凤尾草	all - grass of Chinese Brake	Herba Pteridis multifidae
浮萍	all-grass of Common Ducksmeat	Herba Spirodelae
黄芩	root of Baikal skullcap	Radix Scutellariae
金钱草	Christi Loosestrife	Herba Glechomae Longitubae
金银花	Honeysuckle Flower	Flos Lonicerae
荆芥	all-grass of Fineleaf Schizonepeta	Herba Schizonepetae
菊花	Chrysanthemum Flower	Flos Chrysanthemi

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型