CAS号:1088-17-1-异橙皮内酯 - Isomeranzin-科华智慧

1. 主信息

英文名:	Isomeranzin
中文名:	异橙皮内酯
CAS编号:	1088-17-1
化学分子式：	C₁₅H₁₆O₄
化学分子量：	260.28 g/mol
SMILES：	CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC
来源：	-
结构类型：	-
其它名称或标识：	7-methoxy-8-(3-methyl-2-oxobutyl)coumarin isomeranzin

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%	1536	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 35 36 0 0 0 0 0 0 0999 V2000 -1.4437 1.2971 -0.3438 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 -2.2265 -0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 1.2914 1.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 2.9631 -0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2433 0.5432 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 1.6602 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 -0.4600 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 1.1681 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 -0.0698 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 -1.8043 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 -0.9868 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 0.4921 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 2.7716 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 -2.7385 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7975 -2.3324 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5029 -0.5106 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7837 0.7856 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7419 1.7759 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 -3.6195 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 0.0725 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 1.3611 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 2.0569 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0618 -0.3757 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2940 0.7772 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1059 0.1763 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 3.5855 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4246 3.1856 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 2.4128 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 -3.7987 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 -3.0745 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2846 -1.2217 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7993 1.1487 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 -3.7758 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 -4.2215 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 -3.9441 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 3 8 2 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 30 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 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-methoxy-8-(3-methyl-2-oxobutyl)chromen-2-one

4.2 InChl

InChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,9H,8H2,1-3H3

4.3 InChlKey

OMOYQLRHKFGVGN-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 -5 0 0
M  V30 2 C 2.59808 -4.5 0 0
M  V30 3 C 3.4641 -5 0 0
M  V30 4 C 2.59808 -3.5 0 0
M  V30 5 O 3.4641 -3 0 0
M  V30 6 C 1.73205 -3 0 0
M  V30 7 C 1.73205 -2 0 0
M  V30 8 C 2.59808 -1.5 0 0
M  V30 9 C 2.59808 -0.5 0 0
M  V30 10 C 1.73205 -1.33227e-15 0 0
M  V30 11 C 0.866025 -0.5 0 0
M  V30 12 C 0.866025 -1.5 0 0
M  V30 13 O -1.66533e-15 -2 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 -0.866025 -0.5 0 0
M  V30 17 C 0 0 0 0
M  V30 18 O 3.4641 -2 0 0
M  V30 19 C 4.33013 -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 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 12
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 1 8 18
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 1 11 17
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 13 14
M  V30 17 2 14 15
M  V30 18 1 14 16
M  V30 19 2 16 17
M  V30 20 1 18 19
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
橘红	Citri Exocarpium Rubrum	-
小叶九里香	Littleleaf Common Jasminorange	Murraya paniculata var. exotica

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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