CAS号:52117-69-8-短叶松素-3-乙酸酯 - 3-O-Acetylpinobanksin-科华智慧

1. 主信息

英文名:	3-O-Acetylpinobanksin
中文名:	短叶松素-3-乙酸酯
CAS编号:	52117-69-8
化学分子式：	C₁₇H₁₄O₆
化学分子量：	314.29 g/mol
SMILES：	CC(=O)OC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
来源：	-
结构类型：	黄酮类/二氢黄酮类
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	5mg	HPLC≥98%	5200	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 37 39 0 1 0 0 0 0 0999 V2000 0.1397 -1.3727 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 1.9017 -0.6753 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 2.4579 -0.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7489 1.8230 -0.5587 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6492 -2.6485 0.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 2.2022 1.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 -0.2747 0.1857 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5037 0.8047 -0.8633 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9156 1.3004 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1783 -0.8411 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 0.2826 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -0.9991 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 0.5890 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 -1.9877 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2302 -0.2565 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4101 -1.9440 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1846 -0.3988 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 -1.6858 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5189 -0.7770 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 -2.4644 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 2.5169 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7534 -1.8809 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2946 3.6526 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 0.0469 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 0.4294 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 -2.9897 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 0.5909 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -2.4087 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 -0.1686 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3392 -0.3254 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8826 -3.3220 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7568 -2.2863 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0253 2.4286 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 3.2782 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 4.4009 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 4.1196 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 -3.4765 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 21 1 0 0 0 0 3 9 2 0 0 0 0 4 13 1 0 0 0 0 4 33 1 0 0 0 0 5 18 1 0 0 0 0 5 37 1 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 20 2 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 19 22 2 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 21 23 1 0 0 0 0 22 32 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate

4.2 InChl

InChI=1S/C17H14O6/c1-9(18)22-17-15(21)14-12(20)7-11(19)8-13(14)23-16(17)10-5-3-2-4-6-10/h2-8,16-17,19-20H,1H3/t16-,17+/m1/s1

4.3 InChlKey

BJYHZSNSMVEQEH-SJORKVTESA-N

4.4 Canonical SMILES

CC(=O)OC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3

4.5 lsomeric SMILES

CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.866025 4.5 0 0
M  V30 2 C -4.44089e-16 4 0 0
M  V30 3 O -0.866025 4.5 0 0
M  V30 4 O -4.44089e-16 3 0 0
M  V30 5 C 0.866025 2.5 0 0
M  V30 6 C 0.866025 1.5 0 0
M  V30 7 O 1.73205 1 0 0
M  V30 8 C 2.59808 1.5 0 0
M  V30 9 C 3.4641 1 0 0
M  V30 10 C 4.33013 1.5 0 0
M  V30 11 C 4.33013 2.5 0 0
M  V30 12 C 3.4641 3 0 0
M  V30 13 C 2.59808 2.5 0 0
M  V30 14 C 1.73205 3 0 0
M  V30 15 O 1.73205 4 0 0
M  V30 16 O 3.4641 4 0 0
M  V30 17 O 5.19615 1 0 0
M  V30 18 C 0 1 0 0
M  V30 19 C -0.866025 1.5 0 0
M  V30 20 C -1.73205 1 0 0
M  V30 21 C -1.73205 1.11022e-16 0 0
M  V30 22 C -0.866025 -0.5 0 0
M  V30 23 C 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 14
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 6 18
M  V30 9 1 7 8
M  V30 10 1 8 13
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 2 10 11
M  V30 14 1 10 17
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 12 16
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 18 23
M  V30 21 2 18 19
M  V30 22 1 19 20
M  V30 23 2 20 21
M  V30 24 1 21 22
M  V30 25 2 22 23
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
蜂胶	Propolis	Apis mellifera ligustica

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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