CAS号:10387-50-5-7-异戊烯氧基香豆素 - 7-Prenyloxycoumarin-科华智慧

1. 主信息

英文名:	7-Prenyloxycoumarin
中文名:	7-异戊烯氧基香豆素
CAS编号:	10387-50-5
化学分子式：	C₁₄H₁₄O₃
化学分子量：	230.26 g/mol
SMILES：	CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C
来源：	羌活
结构类型：	香豆素类
其它名称或标识：	A 130 A-130 A-130A A-130A monosilver (+1) salt A-130A, antibiotic A 130 (sodium salt)

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%	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 31 32 0 0 0 0 0 0 0999 V2000 1.8115 -0.7901 -0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 1.3818 -0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4778 2.4049 0.1492 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 -1.0495 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 0.1870 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4582 -0.8697 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 0.2937 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 -2.2107 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 -2.1190 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 0.3542 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 -1.0871 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0021 0.5057 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -0.0033 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4714 0.0490 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8212 1.3704 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3183 0.0082 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1289 1.5746 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 1.2837 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 -3.1926 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4324 -3.0278 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 1.1678 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 0.6856 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2701 -2.0483 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8964 -0.7766 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5513 0.0290 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9212 -0.4175 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8778 0.8324 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1924 -0.7673 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7244 1.2046 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 1.9123 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6348 2.4513 -0.5031 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 5 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 14 2 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-(3-methylbut-2-enoxy)chromen-2-one

4.2 InChl

InChI=1S/C14H14O3/c1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h3-7,9H,8H2,1-2H3

4.3 InChlKey

SMHJTSOVVRGDEO-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 -3 0 0
M  V30 2 C 2.59808 -2.5 0 0
M  V30 3 C 2.59808 -1.5 0 0
M  V30 4 C 3.4641 -1 0 0
M  V30 5 O 3.4641 -6.66134e-16 0 0
M  V30 6 C 2.59808 0.5 0 0
M  V30 7 C 1.73205 -5.55112e-16 0 0
M  V30 8 C 0.866025 0.5 0 0
M  V30 9 C 0.866025 1.5 0 0
M  V30 10 C 1.73205 2 0 0
M  V30 11 C 2.59808 1.5 0 0
M  V30 12 C 5.55112e-16 2 0 0
M  V30 13 C -0.866025 1.5 0 0
M  V30 14 C -0.866025 0.5 0 0
M  V30 15 O -1.73205 -1.11022e-16 0 0
M  V30 16 O -0 -0 0 0
M  V30 17 C 1.73205 -3 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 17
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 11
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 1 8 16
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 1 9 12
M  V30 14 2 10 11
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 2 14 15
M  V30 18 1 14 16
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
苦参	root of Lightyellow sophora	Radix Sophorae flavescentis
羌活	Root and rhizome of Incised Notoptergium	Radix et Rhizoma Notopterygii

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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