CAS号:31008-19-2-辛夷脂素 - Fargesin-科华智慧

1. 主信息

英文名:	Fargesin
中文名:	辛夷脂素
CAS编号:	31008-19-2
化学分子式：	C₂₁H₂₂O₆
化学分子量：	370.4 g/mol
SMILES：	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC
来源：	望春玉兰野八角野菊华南胡椒野花椒
结构类型：	木质素类
其它名称或标识：	fargesin

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%	320	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 49 53 0 1 0 0 0 0 0999 V2000 1.1782 -0.7821 1.7764 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 -2.6997 -0.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 2.5890 0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5577 1.3466 -0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3576 2.4942 -0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2725 0.8356 0.6152 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 -1.7377 -0.3978 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0544 -0.6726 -0.2461 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9259 -1.5260 0.7939 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2559 -1.2755 -0.9599 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1408 -0.5339 1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 -3.0187 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 -0.7844 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 -0.7101 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2047 0.6127 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -1.5089 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8684 0.6468 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5565 -1.5408 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3815 1.2438 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 -0.8452 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1024 1.1695 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7903 -1.0182 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5105 0.5344 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0633 0.3369 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9617 2.6468 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0108 3.3787 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3160 0.8186 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -1.6865 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 0.2818 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2056 -2.4781 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 -1.1161 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 0.4665 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8167 -1.2631 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5869 -3.8023 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0935 -3.4227 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 1.1999 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3299 -2.5960 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 1.3002 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3746 -2.5993 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4160 -1.4003 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5340 -1.6720 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5326 3.1896 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0232 3.1986 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5652 3.1244 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2779 4.3959 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 3.3418 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2115 1.2544 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5411 -0.2089 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0382 1.4159 -1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 5 21 1 0 0 0 0 5 26 1 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-[(3S,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole

4.2 InChl

InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20-,21+/m0/s1

4.3 InChlKey

AWOGQCSIVCQXBT-LATRNWQMSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC

4.5 lsomeric SMILES

COC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.28862 1.19419 0 0
M  V30 2 O -4.61949 1.93733 0 0
M  V30 3 C -3.64134 1.72942 0 0
M  V30 4 C -3.33233 0.778365 0 0
M  V30 5 C -2.35418 0.570453 0 0
M  V30 6 C -1.68505 1.3136 0 0
M  V30 7 C -1.99406 2.26465 0 0
M  V30 8 C -2.97221 2.47257 0 0
M  V30 9 C -0.7069 1.10569 0 0
M  V30 10 C -0.300163 0.192141 0 0
M  V30 11 C -0.508075 -0.786007 0 0
M  V30 12 O 0.357951 -1.28601 0 0
M  V30 13 C 1.1011 -0.616876 0 0
M  V30 14 C 0.694359 0.296669 0 0
M  V30 15 C 0.902271 1.27482 0 0
M  V30 16 O 0.0362452 1.77482 0 0
M  V30 17 C 2.31984 -0.809017 0 0
M  V30 18 C 1.45381 -1.30902 0 0
M  V30 19 C 0.587785 -0.809017 0 0
M  V30 20 C 0.587785 0.190983 0 0
M  V30 21 C 1.45381 0.690983 0 0
M  V30 22 C 2.31984 0.190983 0 0
M  V30 23 O -0.363271 0.5 0 0
M  V30 24 C -0.951057 -0.309017 0 0
M  V30 25 O -0 -0 0 0
M  V30 26 O -4.00146 0.0352198 0 0
M  V30 27 C -3.69244 -0.915837 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 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 26
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 9
M  V30 10 2 7 8
M  V30 11 1 9 16
M  V30 12 1 9 10
M  V30 13 1 10 14
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 13 17
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 17 22
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 1 19 25
M  V30 25 2 19 20
M  V30 26 1 20 21
M  V30 27 1 20 23
M  V30 28 2 21 22
M  V30 29 1 23 24
M  V30 30 1 24 25
M  V30 31 1 26 27
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