CAS号:5058-13-9-二氢欧山芹醇当归酸酯

1. 主信息

英文名:	Columbianadin
中文名:	二氢欧山芹醇当归酸酯
CAS编号:	5058-13-9
化学分子式：	C₁₉H₂₀O₅
化学分子量：	328.4 g/mol
SMILES：	CC=C(C)C(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3
来源：	独活
结构类型：	香豆素类
其它名称或标识：	columbianadin

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%	480	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 44 46 0 1 0 0 0 0 0999 V2000 -0.3742 2.0812 -0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 0.1449 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 -1.1547 -0.7782 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6486 -0.0026 -0.6135 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5648 -2.7448 -1.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 1.2889 -1.2184 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1647 0.9299 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 0.0490 -1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 0.5405 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8929 1.6820 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 0.1074 -2.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 2.1882 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 0.0128 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 2.3235 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4004 0.6364 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 1.7943 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 -0.2551 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7107 0.0568 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2051 -1.7269 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0859 -1.0513 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8371 -1.0550 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1103 -0.3279 2.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 -2.3820 1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 -3.1356 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4656 1.9205 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 -0.1857 -2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 -0.8375 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 0.0699 -2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 0.5398 -3.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2103 -0.9287 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 2.6025 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0758 2.0430 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 2.9629 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 3.2133 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6040 2.2901 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 0.5364 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0617 -1.4899 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1499 -1.0134 3.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 0.4086 2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0700 0.1952 2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7166 -2.9939 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 -3.5816 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -2.5287 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0726 -3.9466 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 17 2 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate

4.2 InChl

InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1

4.3 InChlKey

JRIBPWOXWIRQOQ-GHAIFCDISA-N

4.4 Canonical SMILES

CC=C(C)C(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3

4.5 lsomeric SMILES

C/C=C(/C)\C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.13692 2.73205 0 0
M  V30 2 C 6.63692 3.59808 0 0
M  V30 3 C 5.63692 3.59808 0 0
M  V30 4 C 5.13692 4.4641 0 0
M  V30 5 C 5.13692 2.73205 0 0
M  V30 6 O 4.13692 2.73205 0 0
M  V30 7 O 5.63692 1.86603 0 0
M  V30 8 C 5.13692 1 0 0
M  V30 9 C 5.13692 8.88178e-16 0 0
M  V30 10 C 6.00294 0.5 0 0
M  V30 11 C 4.13692 1 0 0
M  V30 12 C 3.54913 0.190983 0 0
M  V30 13 C 2.59808 0.5 0 0
M  V30 14 C 2.59808 1.5 0 0
M  V30 15 O 3.54913 1.80902 0 0
M  V30 16 C 1.73205 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 1.73205 -0 0 0
M  V30 20 O 1.73205 -1 0 0
M  V30 21 C 0.866025 -1.5 0 0
M  V30 22 O 0.866025 -2.5 0 0
M  V30 23 C -2.77556e-16 -1 0 0
M  V30 24 C -0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 11 15
M  V30 12 1 11 12
M  V30 13 1 12 13
M  V30 14 1 13 19
M  V30 15 2 13 14
M  V30 16 1 14 15
M  V30 17 1 14 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 1 18 24
M  V30 21 2 18 19
M  V30 22 1 19 20
M  V30 23 1 20 21
M  V30 24 2 21 22
M  V30 25 1 21 23
M  V30 26 2 23 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
大皂荚	Gleditsiae Fructus	-
独活	Doubleteeth Pubescent Angelica Root	Radix Angelicae Pubescentis
广藿香	Pogostemon Cablin (Blanco) Benth.	-
华南功劳木	Japanese Mahonia	Mahonia japonica
华南功劳叶	Japanese Mahonia Leaf	Mahonia japonica
黄连	rhizome of Chinese Goldthread	Rhizoma Coptidis
橘络	Citri Fructus Retinervus	-
马尾莲	root and rhizome of Manyleaf Meadowrue	Radix et Rhizoma Thalictri
牛大力	Millettiae Speciosae Radix	-
前胡	root of Grand Hogfennel	radix Peucedani

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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