CAS号:548-77-6-射干苷；鸢尾黄素 - Tectorigenin-科华智慧

1. 主信息

英文名:	Tectorigenin
中文名:	射干苷；鸢尾黄素
CAS编号:	548-77-6
化学分子式：	C₁₆H₁₂O₆
化学分子量：	300.26 g/mol
SMILES：	COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O
来源：	射干
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	4',5',7-trihydroxy-6-methoxyisoflavone tectorigenin

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%	440	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	1520	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 34 36 0 0 0 0 0 0 0999 V2000 -0.5304 2.2877 0.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6639 -1.3525 -0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 -2.2698 -0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 -1.6605 -0.2788 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1765 1.3523 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6718 -0.6724 0.0898 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 -0.0158 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 1.3473 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 0.5754 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1415 -0.4760 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 -0.9292 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 0.2483 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6289 -0.4691 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 1.8050 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 1.8450 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8932 0.8950 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 -0.0362 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3545 0.2222 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6156 -0.3453 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 -0.0871 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 -0.3709 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1699 -1.8937 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0487 2.8673 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 2.6901 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 -0.0213 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 0.4404 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1014 -0.5656 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2715 -0.1037 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 -2.4715 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7768 0.5976 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0099 -2.5511 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5278 -1.0979 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3998 -2.4830 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0169 -0.6439 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 11 1 0 0 0 0 3 29 1 0 0 0 0 4 10 2 0 0 0 0 5 16 1 0 0 0 0 5 30 1 0 0 0 0 6 21 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 11 13 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one

4.2 InChl

InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3

4.3 InChlKey

OBBCRPUNCUPUOS-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -6.06218 1.5 0 0
M  V30 2 O -6.06218 0.5 0 0
M  V30 3 C -5.19615 4.91274e-15 0 0
M  V30 4 C -4.33013 0.5 0 0
M  V30 5 C -3.4641 4.16334e-15 0 0
M  V30 6 C -3.4641 -1 0 0
M  V30 7 C -4.33013 -1.5 0 0
M  V30 8 C -5.19615 -1 0 0
M  V30 9 O -6.06218 -1.5 0 0
M  V30 10 O -2.59808 -1.5 0 0
M  V30 11 C -1.73205 -1 0 0
M  V30 12 C -1.73205 2.08167e-15 0 0
M  V30 13 C -2.59808 0.5 0 0
M  V30 14 O -2.59808 1.5 0 0
M  V30 15 C -0.866025 0.5 0 0
M  V30 16 C -0.866025 1.5 0 0
M  V30 17 C 1.75351e-15 2 0 0
M  V30 18 C 0.866025 1.5 0 0
M  V30 19 C 0.866025 0.5 0 0
M  V30 20 C 0 -0 0 0
M  V30 21 O 1.73205 2 0 0
M  V30 22 O -4.33013 1.5 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 22
M  V30 7 1 5 13
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 10
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 12 15
M  V30 17 2 13 14
M  V30 18 1 15 20
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 1 18 21
M  V30 24 2 19 20
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
白花射干	Vesper Iris	Iris dichotoma
白舌根	-	-
川射干	Iridis Tectori Rhizoma	-
刺芒柄花	Restharrow	Ononis spinosa
党参	root Pilose Asiabell	Radix Codonopsis pilosulae
德国鸢尾	German Iris	Iris germanica
葛花	flower bud of lobed kudzuvine	flos puerariae lobatae
降香	Odoriferous Rosewood	Lignum Dalbergiae odoriferae Rosewood
牡荆叶	Hempleaf Negundo Chastetree Leaf	Folium Viticis Negundo
牛黄	Cow-bezoar	Calculus Bovis

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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