CAS号:125-46-2-松萝酸 - Usnic acid-科华智慧

1. 主信息

英文名:	Usnic acid
中文名:	松萝酸
CAS编号:	125-46-2
化学分子式：	C₁₈H₁₆O₇
化学分子量：	344.3 g/mol
SMILES：	CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O
来源：	卫矛长松萝山辣子皮
结构类型：	其他酚类化合物
其它名称或标识：	2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-1,3(2H,9bH)-dibenzofurandione usnic acid

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%	240	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 41 43 0 1 0 0 0 0 0999 V2000 -0.5714 1.7446 0.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -1.7759 -0.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 -2.9301 0.6505 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 2.1344 0.3718 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -0.6784 -0.6398 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 0.1925 -1.9258 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3363 1.9107 -1.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 -0.1908 0.8605 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6495 -0.5523 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 1.2928 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 -0.7789 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2297 -0.0914 0.1822 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3587 0.6231 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 -0.4642 2.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -1.7816 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 2.0642 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1377 1.4259 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6896 0.6196 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6265 -1.8094 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 -0.6191 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 -0.4833 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3925 1.8636 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -3.1229 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9773 -1.7426 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9834 3.1497 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6503 -0.4405 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 -1.5391 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 -0.0421 2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -0.0344 2.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 3.1147 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 -3.3437 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0728 -3.1177 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6497 -3.9456 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -2.7348 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6327 -1.6168 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3068 -2.5904 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 -1.9433 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0243 0.2112 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 3.6677 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 2.9460 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 3.7966 0.3322 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 2 0 0 0 0 3 15 1 0 0 0 0 3 34 1 0 0 0 0 4 17 2 0 0 0 0 5 20 1 0 0 0 0 5 38 1 0 0 0 0 6 21 2 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

4.2 InChl

InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3

4.3 InChlKey

CUCUKLJLRRAKFN-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.38057 1.95126 0 0
M  V30 2 C 2.50475 1.44587 0 0
M  V30 3 C 2.50456 0.481456 0 0
M  V30 4 C 1.66981 -0.000332772 0 0
M  V30 5 C 0.83475 0.481788 0 0
M  V30 6 C 0.834942 1.4462 0 0
M  V30 7 C 1.67019 1.92799 0 0
M  V30 8 O 1.67053 2.93917 0 0
M  V30 9 C -0.834866 1.44653 0 0
M  V30 10 C -0.835058 0.482121 0 0
M  V30 11 C -1.67031 0.000332872 0 0
M  V30 12 C -2.50487 0.482454 0 0
M  V30 13 O -3.38069 -0.0229352 0 0
M  V30 14 C -2.50467 1.44686 0 0
M  V30 15 C -1.66992 1.92865 0 0
M  V30 16 O -1.66985 2.93983 0 0
M  V30 17 C -3.33928 1.92891 0 0
M  V30 18 O -3.04129 2.8455 0 0
M  V30 19 C -4.28206 1.72868 0 0
M  V30 20 O -0 -0 0 0
M  V30 21 C -0.834666 2.45125 0 0
M  V30 22 C 1.66962 -0.964141 0 0
M  V30 23 O 0.889766 -1.5305 0 0
M  V30 24 C 2.55002 -1.35633 0 0
M  V30 25 O 3.3705 -0.0186907 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 3 25
M  V30 6 2 4 5
M  V30 7 1 4 22
M  V30 8 1 5 20
M  V30 9 1 5 6
M  V30 10 2 6 7
M  V30 11 1 6 9
M  V30 12 1 7 8
M  V30 13 1 9 15
M  V30 14 1 9 10
M  V30 15 1 9 21
M  V30 16 2 10 11
M  V30 17 1 10 20
M  V30 18 1 11 12
M  V30 19 2 12 13
M  V30 20 1 12 14
M  V30 21 1 14 15
M  V30 22 1 14 17
M  V30 23 2 15 16
M  V30 24 2 17 18
M  V30 25 1 17 19
M  V30 26 2 22 23
M  V30 27 1 22 24
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
鬼箭羽	twig of Winged Euonymus	Ramulus Euonymi
金刷把	Fallax Cladonia Lichen	Cladonia fallax
石花	Parmelia Lichen	Parmelia saxatilis
松萝	Long Usnea Filament Equivalent plant: Usnea diffra	Usnea longissima

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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