CAS号:112448-39-2-3'-去甲川陈皮素 - 3'-Demethylnobiletin-科华智慧

1. 主信息

英文名:	3'-Demethylnobiletin
中文名:	3'-去甲川陈皮素
CAS编号:	112448-39-2
化学分子式：	C₂₀H₂₀O₈
化学分子量：	388.4 g/mol
SMILES：	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)O
来源：	柑橘
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	3'-demethylnobiletin

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	5mg	HPLC≥98%	1024	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 48 50 0 0 0 0 0 0 0999 V2000 0.3843 0.3362 -0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7134 -2.2295 0.2286 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0828 2.6012 -0.2794 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1341 0.0862 -0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8361 2.5020 -0.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 -3.3304 0.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7053 0.0625 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0062 2.0092 1.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 -0.9982 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 0.2240 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 -1.0527 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7193 1.4020 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 -0.8172 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 0.1271 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1136 1.3519 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 -2.2248 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 -2.0506 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 -0.5833 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1291 0.6149 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 -1.5593 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5061 0.8356 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8345 -1.3386 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3588 -0.1410 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0314 -2.9227 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 3.3049 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7828 0.2014 1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1755 2.9133 -1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2402 0.6760 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2217 -2.9492 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4826 1.3864 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 -2.4957 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4930 -2.1019 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3489 -3.9359 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1671 -2.9873 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8572 -2.4198 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1185 2.7139 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 3.5501 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2758 4.2361 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4901 -0.6208 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8627 0.1499 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5461 1.1617 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7492 3.8416 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 3.1025 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7929 2.1558 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 1.9784 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0773 0.0369 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7883 1.6592 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3166 0.8055 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 15 1 0 0 0 0 5 27 1 0 0 0 0 6 16 2 0 0 0 0 7 23 1 0 0 0 0 7 28 1 0 0 0 0 8 21 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 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 23 2 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(3-hydroxy-4-methoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one

4.2 InChl

InChI=1S/C20H20O8/c1-23-13-7-6-10(8-11(13)21)14-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-14/h6-9,21H,1-5H3

4.3 InChlKey

XFYYZBJXMSDKCV-UHFFFAOYSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 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 -6.66134e-16 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 3.33067e-15 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 -3.60822e-15 -1 0 0
M  V30 21 C -0.866025 -1.5 0 0
M  V30 22 O -1.73205 2.44249e-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 5.10703e-15 3 0 0
M  V30 27 C -0.866025 3.5 0 0
M  V30 28 O 6.06218 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 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 28
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 15
M  V30 12 2 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 19
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 16
M  V30 20 2 16 17
M  V30 21 1 16 26
M  V30 22 1 17 18
M  V30 23 1 17 24
M  V30 24 2 18 19
M  V30 25 1 18 22
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 22 23
M  V30 29 1 24 25
M  V30 30 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
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

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8. 相关疾病

疾病名称

疾病类型