CAS号:2957-21-3-樱花素 - Sakuranetin-科华智慧

1. 主信息

英文名:	Sakuranetin
中文名:	樱花素
CAS编号:	2957-21-3
化学分子式：	C₁₆H₁₄O₅
化学分子量：	286.28 g/mol
SMILES：	COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O
来源：	-
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	naringenin 7-methyl ether sakuranetin

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%	960	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 35 37 0 1 0 0 0 0 0999 V2000 -0.1783 -0.6722 -0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 3.1720 -0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6847 2.2607 0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2139 -2.4546 -0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4398 -0.9426 -0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9704 0.3909 0.3931 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6474 1.7225 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 0.8575 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 0.0348 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8161 2.0271 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 -0.4274 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 1.0318 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 -1.5403 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2359 -0.1554 1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 -0.1035 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 -1.3684 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 -0.0856 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5827 -0.4842 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3212 -0.4323 -1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1254 -0.6226 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6168 -2.2083 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 0.4551 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 2.5299 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 1.7053 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5915 -2.5417 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8279 -0.0512 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3621 0.0289 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0041 0.0967 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2042 -0.6312 2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7313 -0.5396 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 2.1629 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8884 -1.7268 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9783 -1.6507 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -3.1824 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6449 -0.9970 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 5 20 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 13 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1

4.3 InChlKey

DJOJDHGQRNZXQQ-AWEZNQCLSA-N

4.4 Canonical SMILES

COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O

4.5 lsomeric SMILES

COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 -1.5 0 0
M  V30 2 O 5.19615 -1 0 0
M  V30 3 C 4.33013 -1.5 0 0
M  V30 4 C 4.33013 -2.5 0 0
M  V30 5 C 3.4641 -3 0 0
M  V30 6 C 2.59808 -2.5 0 0
M  V30 7 C 1.73205 -3 0 0
M  V30 8 O 1.73205 -4 0 0
M  V30 9 C 0.866025 -2.5 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 O 1.73205 -1 0 0
M  V30 12 C 2.59808 -1.5 0 0
M  V30 13 C 3.4641 -1 0 0
M  V30 14 C 5.55112e-17 -1 0 0
M  V30 15 C -0.866025 -1.5 0 0
M  V30 16 C -1.73205 -1 0 0
M  V30 17 C -1.73205 -4.44089e-16 0 0
M  V30 18 C -0.866025 0.5 0 0
M  V30 19 C -0 -0 0 0
M  V30 20 O -2.59808 0.5 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 13
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 21
M  V30 8 1 6 12
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 10 14
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 14 19
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 1 17 20
M  V30 23 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
白木香	Chinese Eaglewood	Aquilaria sinensis
荆芥	all-grass of Fineleaf Schizonepeta	Herba Schizonepetae
绿豆	mung bean	Semen Phaseoli Radiati
毛白杨	Chinese White Poplar	Populus tomentosa

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7. 相关靶点

基因靶点	靶点位置	参考文献
Hand2	8 B2\|8 29.8 cM	23170811
NFKB1	4q24	23170811

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8. 相关疾病

疾病名称	疾病类型	参考文献
Asthma	disease	23170811
Inflammation	phenotype	23170811

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