CAS号:5373-11-5-木犀草苷 - Luteolin 7-O-glucoside-科华智慧

1. 主信息

英文名:	Luteolin 7-O-glucoside
中文名:	木犀草苷
CAS编号:	5373-11-5
化学分子式：	C₂₁H₂₀O₁₁
化学分子量：	448.4 g/mol
SMILES：	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	4H-1-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy- cinaroside cynaroside galuteolin luteolin-7-beta-D-glucoside

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%	180	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	1280	点击购买	2-8℃	现货	-
科华智慧	1g	HPLC≥98%	4800	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 52 55 0 1 0 0 0 0 0999 V2000 -3.6328 0.0537 -0.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8235 0.7781 1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8050 -1.8628 1.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0690 -2.5108 -1.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4146 -1.1778 2.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 -0.1910 -3.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 0.0313 0.4373 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2793 4.3783 -0.2707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2353 3.8740 -0.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6665 -0.7218 0.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0314 -3.4054 -0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4749 -1.7541 0.6962 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5645 -1.3935 -0.7867 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7153 -0.6842 1.4808 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1883 -1.0117 -1.3370 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4004 -0.3184 0.7925 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2708 -0.5356 -2.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 1.2546 1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 0.4141 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 2.5823 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 0.9043 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 2.2308 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 3.0755 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 2.7220 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9611 0.4888 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 1.7433 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0306 -0.5296 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3622 -0.1475 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 -1.8795 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3725 -1.1095 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -2.8414 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 -2.4564 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0091 -2.7375 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2750 -0.5684 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3422 0.2053 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 -1.8654 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7155 -1.1757 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9009 0.3551 -2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6609 -1.3146 -3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2642 -2.5390 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4412 -3.2458 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 -1.9700 2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 0.4957 -2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 -0.6164 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4068 3.2324 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.0951 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 4.6065 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6427 0.8909 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6892 -2.2068 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4636 -3.8871 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2294 -1.5150 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6253 -4.2791 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 23 1 0 0 0 0 8 47 1 0 0 0 0 9 24 2 0 0 0 0 10 30 1 0 0 0 0 10 51 1 0 0 0 0 11 32 1 0 0 0 0 11 52 1 0 0 0 0 12 13 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 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 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 32 2 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1

4.3 InChlKey

PEFNSGRTCBGNAN-QNDFHXLGSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C1=CC(=C(C=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)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 -0.5 0 0
M  V30 2 C 5.19615 7.10543e-15 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 5.9952e-15 -3 0 0
M  V30 14 C 3.55271e-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 -4.21885e-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 -2.72005e-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 -2 0 0
M  V30 32 O 6.9282 7.10543e-15 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 32
M  V30 6 1 4 5
M  V30 7 1 4 31
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 17
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 16
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 1 12 30
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 1 14 18
M  V30 22 2 15 16
M  V30 23 1 16 17
M  V30 24 1 18 19
M  V30 25 1 19 24
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 20 29
M  V30 29 1 21 22
M  V30 30 1 21 28
M  V30 31 1 22 23
M  V30 32 1 22 27
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 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
白芍药	-	-
朝鲜蓟	Stemless Carline 392Thistle	Carlina acaulis
垂盆草	all - grass of Stringy stonecrop	Herba Sedi sarmentosi
大车前	Rippleseed Plantain	Plantago major
党参	root Pilose Asiabell	Radix Codonopsis pilosulae
丁香	Clove	Flos Caryophylli
独一味	Common Lamiophlomis	Lamiophlomis rotata [Syn. Phlomis rotata ]
浮萍	all-grass of Common Ducksmeat	Herba Spirodelae
枸骨叶	Folium Ilicis Cornutae	-
旱莲草	eclipta	Herba Ecliptae Prostratae

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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