CAS号:13849-08-6-异紫花前胡内酯

1. 主信息

英文名:	Marmesin
中文名:	异紫花前胡内酯
CAS编号:	13849-08-6
化学分子式：	C₁₄H₁₄O₄
化学分子量：	246.26 g/mol
SMILES：	CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O
来源：	珊瑚菜羌活白芷防风长鞘当归
结构类型：	香豆素类
其它名称或标识：	2-(2-Hydroxy-2-propanyl)-2,3-dihydro-7H-furo(3,2-g)chromen-7-one marmesin marmesin, (R)-isomer nodakenetin

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	10mg	HPLC≥98%	1440	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 32 34 0 1 0 0 0 0 0999 V2000 -1.7859 1.0877 -0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7728 0.1995 1.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 1.2133 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3207 1.1875 0.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 -0.0282 -0.5798 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9923 0.1748 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9662 -1.3340 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -0.8652 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 0.5223 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9622 -0.9671 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6123 1.5192 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 -1.6000 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6409 1.2360 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 -0.9062 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 0.4956 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 -1.5976 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2400 -0.9056 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 0.5681 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 -0.0183 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2395 -1.6758 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 -2.1340 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5991 -1.9256 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1324 -1.0643 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9310 -0.7982 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7683 1.5945 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5807 1.6582 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 2.3591 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 -2.6844 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 2.3195 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6338 0.3174 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -2.6817 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1937 -1.4177 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 30 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one

4.2 InChl

InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1

4.3 InChlKey

FWYSBEAFFPBAQU-LBPRGKRZSA-N

4.4 Canonical SMILES

CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O

4.5 lsomeric SMILES

CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 20 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.63692 -0.133975 0 0
M  V30 2 C 5.13692 -1 0 0
M  V30 3 C 5.13692 -2 0 0
M  V30 4 C 4.13692 -1 0 0
M  V30 5 C 3.54913 -1.80902 0 0
M  V30 6 C 2.59808 -1.5 0 0
M  V30 7 C 2.59808 -0.5 0 0
M  V30 8 O 3.54913 -0.190983 0 0
M  V30 9 C 1.73205 6.66134e-16 0 0
M  V30 10 C 0.866025 -0.5 0 0
M  V30 11 C 0.866025 -1.5 0 0
M  V30 12 C 1.73205 -2 0 0
M  V30 13 C 6.66134e-16 -2 0 0
M  V30 14 C -0.866025 -1.5 0 0
M  V30 15 C -0.866025 -0.5 0 0
M  V30 16 O -1.73205 -6.66134e-16 0 0
M  V30 17 O 0 -0 0 0
M  V30 18 O 6.00294 -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 2 4
M  V30 4 1 2 18
M  V30 5 1 4 8
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 12
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 7 9
M  V30 12 2 9 10
M  V30 13 1 10 17
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 2 15 16
M  V30 20 1 15 17
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
天山棱子芹?	Lindley Pleurospermum	Pleurospermum lindleyanum

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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