CAS号:94596-27-7-洋川芎内酯H - (3Z,6R,7S)-3-Butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one-科华智慧

1. 主信息

英文名:	(3Z,6R,7S)-3-Butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
中文名:	洋川芎内酯H
CAS编号:	94596-27-7
化学分子式：	C₁₂H₁₆O₄
化学分子量：	224.25 g/mol
SMILES：	CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1
来源：	川芎当归
结构类型：	其他化合物
其它名称或标识：	senkyunolide H

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%	1200	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 33 0 1 0 0 0 0 0999 V2000 0.9914 -1.3492 -0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2724 1.1355 -1.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3056 -1.4107 -0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 -2.8604 0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 0.9722 0.1921 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6089 -0.4395 0.5022 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2103 2.0580 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7808 1.9419 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3331 0.5202 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 -0.5177 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 0.0433 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 -1.7110 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 0.7570 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 0.1549 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 0.6464 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8454 0.0592 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1526 1.0891 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7856 -0.6611 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1746 1.9827 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 3.0521 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 2.5221 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 2.3903 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 1.8430 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 0.4195 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0133 -2.2904 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4099 -0.9405 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7677 0.4442 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1478 0.3691 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 1.7408 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8236 -1.0338 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5616 0.4236 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2098 0.3451 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 25 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3Z,6R,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one

4.2 InChl

InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11-/m1/s1

4.3 InChlKey

DQNGMIQSXNGHOA-OBEBJBLMSA-N

4.4 Canonical SMILES

CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1

4.5 lsomeric SMILES

CCC/C=C\1/C2=C([C@@H]([C@@H](CC2)O)O)C(=O)O1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.339266 -3.66219 0 0
M  V30 2 C 1.0084 -2.91904 0 0
M  V30 3 C 0.699379 -1.96799 0 0
M  V30 4 C -0.278768 -1.76007 0 0
M  V30 5 C -0.587785 -0.809017 0 0
M  V30 6 C -1.53884 -0.5 0 0
M  V30 7 C -1.53884 0.5 0 0
M  V30 8 C -2.40487 1 0 0
M  V30 9 C -3.27089 0.5 0 0
M  V30 10 C -3.27089 -0.5 0 0
M  V30 11 C -2.40487 -1 0 0
M  V30 12 O -4.13692 1 0 0
M  V30 13 O -2.40487 2 0 0
M  V30 14 C -0.587785 0.809017 0 0
M  V30 15 O -0.278768 1.76007 0 0
M  V30 16 O 0 0 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 3 4
M  V30 4 2 4 5
M  V30 5 1 5 16
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 7 14
M  V30 11 1 8 9
M  V30 12 1 8 13
M  V30 13 1 9 10
M  V30 14 1 9 12
M  V30 15 1 10 11
M  V30 16 2 14 15
M  V30 17 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

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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