CAS号:529-51-1-2-(3,4-二羟基苯基)-3,7-二羟基-5-甲氧基苯并吡喃-4-酮

1. 主信息

英文名:	Azaleatin
中文名:	2-(3,4-二羟基苯基)-3,7-二羟基-5-甲氧基苯并吡喃-4-酮
CAS编号:	529-51-1
化学分子式：	C₁₆H₁₂O₇
化学分子量：	316.26 g/mol
SMILES：	COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O
来源：	合成化合物
结构类型：	-
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)	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	2400	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 35 37 0 0 0 0 0 0 0999 V2000 -0.0712 -0.9803 -0.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2821 1.4189 -0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8149 2.5918 -0.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 2.6252 -0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1942 -3.3233 0.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8985 -0.2454 2.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -0.5708 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 0.2771 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 -0.9228 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 0.2080 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 1.5411 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 0.0042 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 1.4302 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5441 0.2747 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 -2.1351 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 -0.9391 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5217 -2.1417 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 -0.0256 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7578 -0.1589 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2034 -0.2184 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 -0.3516 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8618 -0.3814 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6037 2.0234 1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 -3.0732 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3159 -0.9436 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 0.1001 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -0.1386 -2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 -0.4781 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 3.3338 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0001 3.0238 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7214 2.1138 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3731 1.4354 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1498 -3.1421 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7366 -0.7183 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6122 -0.2294 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 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 29 1 0 0 0 0 4 11 2 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 6 20 1 0 0 0 0 6 34 1 0 0 0 0 7 22 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 18 20 1 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 22 2 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxychromen-4-one

4.2 InChl

InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3

4.3 InChlKey

RJBAXROZAXAEEM-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)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 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 3 0 0
M  V30 2 O 4.33013 2.5 0 0
M  V30 3 C 4.33013 1.5 0 0
M  V30 4 C 5.19615 1 0 0
M  V30 5 C 5.19615 -7.10543e-15 0 0
M  V30 6 C 4.33013 -0.5 0 0
M  V30 7 C 3.4641 -3.33067e-15 0 0
M  V30 8 C 3.4641 1 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 O 2.59808 2.5 0 0
M  V30 11 C 1.73205 1 0 0
M  V30 12 C 1.73205 -4.44089e-16 0 0
M  V30 13 O 2.59808 -0.5 0 0
M  V30 14 C 0.866025 -0.5 0 0
M  V30 15 C 0.866025 -1.5 0 0
M  V30 16 C -5.55112e-16 -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 -2 0 0
M  V30 21 O -1.55431e-15 -3 0 0
M  V30 22 O 0.866025 1.5 0 0
M  V30 23 O 6.06218 -0.5 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 2 5 6
M  V30 7 1 5 23
M  V30 8 1 6 7
M  V30 9 1 7 13
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 2 11 12
M  V30 15 1 11 22
M  V30 16 1 12 13
M  V30 17 1 12 14
M  V30 18 1 14 19
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 16 21
M  V30 23 1 17 18
M  V30 24 1 17 20
M  V30 25 2 18 19
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
白花映山红	Snow Azalea	Rhododendron mucronatum
高良姜	Alpiniae Officirum Rhizome	-
卷柏	aal-grass of Tamariskoid spikemoss	Herba Selaginellae
满山红	Dahurian Rhododendron Leaf	Folium Rhododendri Daurici
十大功劳根	Mahoniae Eadix	-
细叶藤	Asian Tetracera	Tetracera asiatica
旋覆花	Inula Flower	Flos Inulae
迎山红	Korean Rhododendron	Rhododendron mucronulatum
中国旋复花	Chinese Inula	Inula britannica var. chinensis

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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