CAS号:23180-65-6-二氢欧山芹醇乙酸酯 - Columbianetin acetate-科华智慧

1. 主信息

英文名:	Columbianetin acetate
中文名:	二氢欧山芹醇乙酸酯
CAS编号:	23180-65-6
化学分子式：	C₁₆H₁₆O₅
化学分子量：	288.29 g/mol
SMILES：	CC(=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：	columbianetin acetate

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≥95%	800	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 37 39 0 1 0 0 0 0 0999 V2000 -1.1217 -1.6210 0.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8823 0.3127 -0.6145 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 1.3300 0.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1147 0.8827 -0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3054 2.7820 0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 -0.3960 1.1627 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8373 0.0486 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 0.6605 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 -0.2351 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 -1.5068 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 1.3300 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8531 -1.0592 1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0467 0.0305 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 -2.5371 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 -0.9840 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3488 -2.2697 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0904 0.7238 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2711 -0.6707 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 1.6515 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7324 0.5659 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9880 0.9616 -2.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 -0.6364 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1022 1.2561 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6588 1.3247 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3024 1.5194 1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9033 1.2790 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 2.2144 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 -1.8501 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 -0.7225 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 -1.5189 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5911 -3.5268 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 -3.0707 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 -1.4535 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7710 0.8075 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7118 0.0334 -3.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2507 1.7435 -2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9580 1.2920 -2.9538 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 22 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 23 1 0 0 0 0 8 24 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 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 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 acetate

4.2 InChl

InChI=1S/C16H16O5/c1-9(17)21-16(2,3)13-8-11-12(19-13)6-4-10-5-7-14(18)20-15(10)11/h4-7,13H,8H2,1-3H3/t13-/m0/s1

4.3 InChlKey

IQTTZQQJJBEAIM-ZDUSSCGKSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

CC(=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 21 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.13692 1 0 0
M  V30 2 C 6.63692 1.86603 0 0
M  V30 3 O 7.13692 2.73205 0 0
M  V30 4 O 5.63692 1.86603 0 0
M  V30 5 C 5.13692 1 0 0
M  V30 6 C 5.13692 -1.33227e-15 0 0
M  V30 7 C 6.00294 0.5 0 0
M  V30 8 C 4.13692 1 0 0
M  V30 9 C 3.54913 0.190983 0 0
M  V30 10 C 2.59808 0.5 0 0
M  V30 11 C 2.59808 1.5 0 0
M  V30 12 O 3.54913 1.80902 0 0
M  V30 13 C 1.73205 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 C 1.73205 5.55112e-16 0 0
M  V30 17 O 1.73205 -1 0 0
M  V30 18 C 0.866025 -1.5 0 0
M  V30 19 O 0.866025 -2.5 0 0
M  V30 20 C -2.22045e-16 -1 0 0
M  V30 21 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 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 8 12
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 16
M  V30 12 2 10 11
M  V30 13 1 11 12
M  V30 14 1 11 13
M  V30 15 2 13 14
M  V30 16 1 14 15
M  V30 17 1 15 21
M  V30 18 2 15 16
M  V30 19 1 16 17
M  V30 20 1 17 18
M  V30 21 2 18 19
M  V30 22 1 18 20
M  V30 23 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
大皂荚	Gleditsiae Fructus	-
独活	Doubleteeth Pubescent Angelica Root	Radix Angelicae Pubescentis
宽叶羌活	Forbes Notopterygium	Notopterygium forbesii [Syn. Notopterygium franche
马鞭草	European Verbe Herb	Herba Verbae
牡丹皮	Tree Peony Bark	Cortex Moutan
牛大力	Millettiae Speciosae Radix	-
羌活	Root and rhizome of Incised Notoptergium	Radix et Rhizoma Notopterygii
蛇床子	Common Cnidium Fruit	Fructus Cnidii
远东九里香	Siamense Common Jasminorange	Murraya siamensis
紫花前胡	Peucedanidecursivi Radix	-

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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