CAS号:39012-01-6-鸢尾甲黄素A - Iristectorigenin A-科华智慧

1. 主信息

英文名:	Iristectorigenin A
中文名:	鸢尾甲黄素A
CAS编号:	39012-01-6
化学分子式：	C₁₇H₁₄O₇
化学分子量：	330.29 g/mol
SMILES：	COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O
来源：	-
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	-

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≥97%	1920	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 38 40 0 0 0 0 0 0 0999 V2000 1.0721 2.3301 0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 -1.5088 0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 -2.2853 -0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 -1.5453 -0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6482 1.1539 0.6311 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0618 -0.3515 1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2002 -0.2405 -0.8499 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 0.0006 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6956 0.7173 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 1.3422 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3066 -0.3829 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.4665 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -0.9635 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 -0.5756 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 1.7277 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2364 1.9578 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 0.7670 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9323 0.1722 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7104 0.5212 -1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2971 -0.0664 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0750 0.2827 -1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8684 -0.0110 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6657 -1.7825 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1911 -1.7257 2.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 2.7732 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 2.8329 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4947 0.1270 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1050 0.7478 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 0.3289 -2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -2.4360 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2117 0.3612 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -2.2014 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1139 -0.8758 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4573 -2.5185 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4165 -0.1606 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8344 -1.7901 2.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6530 -2.2953 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2132 -2.1505 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 11 2 0 0 0 0 5 17 1 0 0 0 0 5 31 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 22 1 0 0 0 0 7 35 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 15 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 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-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one

4.2 InChl

InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3

4.3 InChlKey

CCRPIWFQMLICCY-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)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 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 5 0 0
M  V30 2 O 4.33013 4.5 0 0
M  V30 3 C 4.33013 3.5 0 0
M  V30 4 C 5.19615 3 0 0
M  V30 5 C 5.19615 2 0 0
M  V30 6 C 4.33013 1.5 0 0
M  V30 7 C 3.4641 2 0 0
M  V30 8 C 3.4641 3 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 C 2.59808 0.5 0 0
M  V30 11 O 1.73205 -1.77636e-15 0 0
M  V30 12 C 0.866025 0.5 0 0
M  V30 13 C 0.866025 1.5 0 0
M  V30 14 C 1.73205 2 0 0
M  V30 15 O 1.73205 3 0 0
M  V30 16 C 1.88738e-15 2 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 C -0.866025 0.5 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 O -1.73205 6.66134e-16 0 0
M  V30 21 O -1.73205 2 0 0
M  V30 22 C -1.73205 3 0 0
M  V30 23 O 2.88658e-15 3 0 0
M  V30 24 O 6.06218 3.5 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 24
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 1 9 14
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 12 19
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 1 13 16
M  V30 19 2 14 15
M  V30 20 2 16 17
M  V30 21 1 16 23
M  V30 22 1 17 18
M  V30 23 1 17 21
M  V30 24 2 18 19
M  V30 25 1 18 20
M  V30 26 1 21 22
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
川射干	Iridis Tectori Rhizoma	-
桑叶	Mulberry Leaf	Folium Mori
射干	Blackberrylily Rhizome	Rhizoma Belamcandae

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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