CAS号:32507-66-7-异丹叶大黄素 - Isorhapontigenin-科华智慧

1. 主信息

英文名:	Isorhapontigenin
中文名:	异丹叶大黄素
CAS编号:	32507-66-7
化学分子式：	C₁₅H₁₄O₄
化学分子量：	258.27 g/mol
SMILES：	COC1=C(C=CC(=C1)C=CC2=CC(=CC(=C2)O)O)O
来源：	小叶买麻藤
结构类型：	二苯乙烯类
其它名称或标识：	3'-methoxy-resveratrol isorhapontigenin

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%	896	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 33 34 0 0 0 0 0 0 0999 V2000 -4.2044 -1.5714 -0.8973 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6997 0.5314 0.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0835 -2.3469 0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8293 2.2539 -0.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5524 0.7258 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 -0.1874 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0998 0.7981 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 -0.3987 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7348 -0.2631 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5881 -0.4680 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 1.7811 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3387 0.5872 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8193 1.0117 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 -1.3170 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6961 1.7118 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 -1.2456 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2122 1.0832 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 -0.0455 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4701 -2.6407 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2979 1.8029 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -1.2312 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -1.2744 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 2.6653 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 1.9053 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 -2.2536 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2687 2.5408 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0589 0.0032 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0483 1.3481 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1302 -2.3076 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 -3.0319 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 -3.4413 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4845 -3.0865 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7924 2.1224 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 16 1 0 0 0 0 3 32 1 0 0 0 0 4 17 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 27 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol

4.2 InChl

InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+

4.3 InChlKey

ANNNBEZJTNCXHY-NSCUHMNNSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C=CC2=CC(=CC(=C2)O)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O)O)O

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 6.06218 1.5 0 0
M  V30 2 O 5.19615 2 0 0
M  V30 3 C 4.33013 1.5 0 0
M  V30 4 C 4.33013 0.5 0 0
M  V30 5 C 3.4641 -2.44249e-15 0 0
M  V30 6 C 2.59808 0.5 0 0
M  V30 7 C 2.59808 1.5 0 0
M  V30 8 C 3.4641 2 0 0
M  V30 9 C 1.73205 2 0 0
M  V30 10 C 0.866025 1.5 0 0
M  V30 11 C 0.866025 0.5 0 0
M  V30 12 C 1.73205 -6.66134e-16 0 0
M  V30 13 C 1.73205 -1 0 0
M  V30 14 C 0.866025 -1.5 0 0
M  V30 15 C -6.10623e-16 -1 0 0
M  V30 16 C -0 -0 0 0
M  V30 17 O -0.866025 -1.5 0 0
M  V30 18 O 2.59808 -1.5 0 0
M  V30 19 O 5.19615 -1.77636e-15 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 19
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 1 11 16
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 13 18
M  V30 18 1 14 15
M  V30 19 2 15 16
M  V30 20 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
毛刺锦鸡儿	Tibet Peasshrub	Caragana tibetica
小叶荬麻藤	Smallleaf Jointfir	Gnetum parvifolium [Syn. Gnetum indicum ]

回顶

7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	28369685
BECN1	17q21.31	27171279
CD44	11p13	31222373
MAPK8	10q11.22	27171279
MIR137	1p21.3	30195772
MIR145	5q32	26681767
SESN2	1p35.3	27171279
SOX2	3q26.33	26681767
SOX2	3q26.33	31222373
SPHK1	17q25.1	31817453

回顶

8. 相关疾病

疾病名称	疾病类型	参考文献
Brain Neoplasms	group	26681767
Glioblastoma	disease	26681767

回顶