CAS号:500-65-2-丹叶大黄素 - Rhapontigenin-科华智慧

1. 主信息

英文名:	Rhapontigenin
中文名:	丹叶大黄素
CAS编号:	500-65-2
化学分子式：	C₁₅H₁₄O₄
化学分子量：	258.27 g/mol
SMILES：	COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)O)O)O
来源：	胡卢巴尼泊尔酸模河套大黄闭苞买麻藤
结构类型：	二苯乙烯类
其它名称或标识：	rhapontigenin

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%	640	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 33 34 0 0 0 0 0 0 0999 V2000 -5.5585 -0.4630 -0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 1.8376 0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4315 -2.1444 0.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 2.4684 -0.4101 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 0.2069 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 -0.2808 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 0.4375 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3646 1.1402 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9156 -0.5178 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 -0.9477 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7387 0.9189 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2189 -0.2357 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 -1.1691 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 0.9957 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2132 -1.3390 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 -1.1147 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2342 1.2201 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 0.1648 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1739 -1.1778 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 1.4709 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0029 2.0439 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -1.5604 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 -1.6915 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6930 -2.0679 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 1.8375 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8181 -2.3373 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1709 0.3327 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5109 1.5466 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0309 -0.6546 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7666 -2.1918 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2459 -1.2443 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9091 -2.9558 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7009 2.4409 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 11 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 10 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 13 2 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 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

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

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

4.3 InChlKey

PHMHDRYYFAYWEG-NSCUHMNNSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

COC1=C(C=C(C=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 5.19615 -4 0 0
M  V30 2 O 5.19615 -3 0 0
M  V30 3 C 4.33013 -2.5 0 0
M  V30 4 C 3.4641 -3 0 0
M  V30 5 C 2.59808 -2.5 0 0
M  V30 6 C 2.59808 -1.5 0 0
M  V30 7 C 3.4641 -1 0 0
M  V30 8 C 4.33013 -1.5 0 0
M  V30 9 C 1.73205 -1 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C -2.37987e-16 -1 0 0
M  V30 12 C -0.866025 -1.5 0 0
M  V30 13 C -1.73205 -1 0 0
M  V30 14 C -1.73205 -6.66134e-16 0 0
M  V30 15 C -0.866025 0.5 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 3.4641 -4 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 1 6 9
M  V30 10 2 7 8
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

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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
茺蔚子	Motherwort Fruit	Fructus Leonuri
大黄	root and rhziome of Sorrel Rhubarb	Radix et Rhizoma Rhei
掌叶大黄	Sorrel Rhubarb	Rheum palmatum

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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