CAS号:480-43-3-异樱花素 - Isosakuranetin-科华智慧

1. 主信息

英文名:	Isosakuranetin
中文名:	异樱花素
CAS编号:	480-43-3
化学分子式：	C₁₆H₁₄O₅
化学分子量：	286.28 g/mol
SMILES：	COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O
来源：	酸橙风轮菜毛穗香薷华中枸骨豆叶九里香
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	isosakuranetin

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%	720	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1120	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	7840	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 0.3454 -0.7655 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 2.9260 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 1.7930 -0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9117 -0.4396 0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 -2.9534 -0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 0.3866 0.4700 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0991 1.6574 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8154 0.1661 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 0.5800 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 1.8272 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 -0.6481 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7756 0.6240 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 0.0921 1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 0.0365 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4435 -1.8361 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 -0.5672 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8379 -1.7943 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -0.1119 1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 -0.1674 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5681 -0.2415 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4639 -0.5638 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 0.4652 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3948 2.5323 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 1.6207 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 0.1911 2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 0.0795 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 -2.7943 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5893 -0.5435 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5626 -0.1687 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1977 -0.2623 -1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4282 1.6013 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5009 -2.7398 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3318 0.3552 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5419 -0.7160 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0711 -1.4440 -1.7355 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 20 1 0 0 0 0 4 21 1 0 0 0 0 5 17 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 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 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 14 19 2 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 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 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

4.2 InChl

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

4.3 InChlKey

HMUJXQRRKBLVOO-AWEZNQCLSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O

4.5 lsomeric SMILES

COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)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 5.19615 1 0 0
M  V30 2 O 4.33013 1.5 0 0
M  V30 3 C 3.4641 1 0 0
M  V30 4 C 3.4641 -4.44089e-16 0 0
M  V30 5 C 2.59808 -0.5 0 0
M  V30 6 C 1.73205 -4.44089e-16 0 0
M  V30 7 C 1.73205 1 0 0
M  V30 8 C 2.59808 1.5 0 0
M  V30 9 C 0.866025 -0.5 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C 6.66134e-16 -2 0 0
M  V30 12 O 1.77636e-15 -3 0 0
M  V30 13 C -0.866025 -1.5 0 0
M  V30 14 C -1.73205 -2 0 0
M  V30 15 C -2.59808 -1.5 0 0
M  V30 16 C -2.59808 -0.5 0 0
M  V30 17 C -1.73205 -1.11022e-16 0 0
M  V30 18 C -0.866025 -0.5 0 0
M  V30 19 O -0 -0 0 0
M  V30 20 O -3.4641 4.44089e-16 0 0
M  V30 21 O -1.73205 -3 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 6 7
M  V30 8 1 6 9
M  V30 9 2 7 8
M  V30 10 1 9 19
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 13 18
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 1 14 21
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 1 16 20
M  V30 22 2 17 18
M  V30 23 1 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
飞蓟草	Fragrant Eupatorium	Eupatorium odoratum
风轮菜	Chinese Clinopodium	Clinopodium chinense
知母	rhizome of Common Amarrhe	Rhizoma Anemarrhee

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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