CAS号:1486-70-0-3-邻甲基槲皮素 - 3-Methoxyluteolin-科华智慧

1. 主信息

英文名:	3-Methoxyluteolin
中文名:	3-邻甲基槲皮素
CAS编号:	1486-70-0
化学分子式：	C₁₆H₁₂O₇
化学分子量：	316.26 g/mol
SMILES：	COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	3,4',5,7-tetrahydroxy-3'-methoxy-flavone 3,4',5,7-tetrahydroxy-3'-methoxyflavone 3-methyl-quercetin 3-methylquercetin 3-O-methylquercetin

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	1280	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 35 37 0 0 0 0 0 0 0999 V2000 -0.3920 1.0035 0.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7274 -2.4987 0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 -1.6756 0.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 -2.7212 0.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6565 3.0600 -0.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 0.5913 -2.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8953 1.0221 0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3778 -0.3917 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 -0.1335 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 0.8530 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 -1.3904 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 0.1691 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5485 -1.6015 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7701 -0.4842 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 2.0154 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 0.2394 -0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5327 0.6798 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 1.9273 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 0.3851 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9528 0.5255 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 0.6712 1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5643 0.7415 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 -2.9872 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 2.9883 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 0.0833 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6165 0.6093 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 0.3341 2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 0.8386 2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8019 -2.4111 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 -2.2669 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 -3.2915 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -3.8755 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5968 2.8143 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4773 1.1208 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3421 0.7030 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 13 2 0 0 0 0 5 18 1 0 0 0 0 5 33 1 0 0 0 0 6 20 1 0 0 0 0 6 34 1 0 0 0 0 7 22 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 23 32 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)-5,7-dihydroxy-3-methoxychromen-4-one

4.2 InChl

InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3

4.3 InChlKey

WEPBGSIAWZTEJR-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)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 -0.866025 -2.5 0 0
M  V30 2 O 2.22045e-16 -3 0 0
M  V30 3 C 0.866025 -2.5 0 0
M  V30 4 C 0.866025 -1.5 0 0
M  V30 5 O 1.73205 -1 0 0
M  V30 6 C 2.59808 -1.5 0 0
M  V30 7 C 3.4641 -1 0 0
M  V30 8 C 4.33013 -1.5 0 0
M  V30 9 C 4.33013 -2.5 0 0
M  V30 10 C 3.4641 -3 0 0
M  V30 11 C 2.59808 -2.5 0 0
M  V30 12 C 1.73205 -3 0 0
M  V30 13 O 1.73205 -4 0 0
M  V30 14 O 3.4641 -4 0 0
M  V30 15 O 5.19615 -1 0 0
M  V30 16 C 4.44089e-16 -1 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 C -1.73205 -1 0 0
M  V30 19 C -1.73205 -1.11022e-16 0 0
M  V30 20 C -0.866025 0.5 0 0
M  V30 21 C 0 -0 0 0
M  V30 22 O -2.59808 0.5 0 0
M  V30 23 O -2.59808 -1.5 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 12
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 16
M  V30 7 1 5 6
M  V30 8 1 6 11
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 8 15
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 14
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 16 21
M  V30 19 2 16 17
M  V30 20 1 17 18
M  V30 21 2 18 19
M  V30 22 1 18 23
M  V30 23 1 19 20
M  V30 24 1 19 22
M  V30 25 2 20 21
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
鹅不食草	Small Centipeda Herb	Herba Centipedae
高良姜	Alpiniae Officirum Rhizome	-
黄花蒿	Sweet Wormwood Equivalent plant: Artemisia apiacea	Artemisia annua
荠菜	all-grass of Shepherdspurse	Herba Capsellae
蓟罂粟	Mexican Pricklepoppy	Argemone mexicana
金银花	Honeysuckle Flower	Flos Lonicerae
蓝萼香茶菜	Bluesepal Rabdosia	Isodon japonica var. glaucocalyx
青蒿	Sweet Wormwood Herb	Herba Artemisiae Annuae
莴苣	Garden Lettuce	Lactuca sativa
仙人掌	Cholla Equivalent plant: Opuntia vulgaris	Opuntia dillenii

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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