CAS号:480-11-5-千层纸素A - Oroxylin A-科华智慧

1. 主信息

英文名:	Oroxylin A
中文名:	千层纸素A
CAS编号:	480-11-5
化学分子式：	C₁₆H₁₂O₅
化学分子量：	284.26 g/mol
SMILES：	COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)O
来源：	马兰黄芩绵萆薢木蝴蝶
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one oroxylin oroxylin A

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%	400	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 35 0 0 0 0 0 0 0999 V2000 0.7559 0.8050 -0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7309 0.1786 -0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1595 -2.0426 -0.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5856 2.6905 -0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 -2.9828 0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 -0.6690 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 0.5990 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 -0.2975 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5627 -0.8190 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 -1.8413 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 1.7274 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3736 0.3115 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 -1.5668 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0272 0.0365 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 1.5819 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 -0.8606 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 1.2513 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3211 -0.5450 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8181 1.5669 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7489 0.6687 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4165 0.2073 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9689 2.7180 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 -2.4258 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6683 -1.8062 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7569 1.9663 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0459 -1.2419 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 2.5111 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 -2.7446 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8066 0.9148 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5144 2.4077 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2292 1.1490 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4889 0.1247 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1102 -0.6370 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 9 1 0 0 0 0 3 28 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 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 20 1 0 0 0 0 19 27 1 0 0 0 0 20 29 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 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-6-methoxy-2-phenylchromen-4-one

4.2 InChl

InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3

4.3 InChlKey

LKOJGSWUMISDOF-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 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 O -5.19615 1 0 0
M  V30 10 O -1.73205 1 0 0
M  V30 11 C -0.866025 1.5 0 0
M  V30 12 C -0.866025 2.5 0 0
M  V30 13 C -1.73205 3 0 0
M  V30 14 O -1.73205 4 0 0
M  V30 15 C -6.73037e-16 1 0 0
M  V30 16 C 0.866025 1.5 0 0
M  V30 17 C 1.73205 1 0 0
M  V30 18 C 1.73205 2.05391e-15 0 0
M  V30 19 C 0.866025 -0.5 0 0
M  V30 20 C 0 -0 0 0
M  V30 21 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 21
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 11 15
M  V30 16 1 12 13
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 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
沉香	Oily wood of Agalloch Eaglewood	Lignum Aquilariae Resitum
川黄芩	St Johnswortleaf Skullcap	Scutellaria hypericifolia
穿心莲	all-grass of Common Androgrphis	Herba andrographitis
单叶蔓荆	Simpleleaf Shrub Chastetree	Vitex rotundifolia [Syn. Vitex trifollia var. simp
滇黄芩	Yunnan Skullcap	Scutellaria amoena
甘肃黄芩	Rehder Skullcap	Scutellaria rehderiana
鬼箭羽	twig of Winged Euonymus	Ramulus Euonymi
红柴胡	Red Thorowax	Bupleurum scorzonerifolium
黄苓	-	-
黄芩	root of Baikal skullcap	Radix Scutellariae

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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