CAS号:1036-49-3-异奥卡宁 - Isookanin-科华智慧

1. 主信息

英文名:	Isookanin
中文名:	异奥卡宁
CAS编号:	1036-49-3
化学分子式：	C₁₅H₁₂O₆
化学分子量：	288.25 g/mol
SMILES：	C1C(OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O
来源：	-
结构类型：	二氢黄酮类
其它名称或标识：	isookanin

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	10mg	HPLC≥98%	1600	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2400	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 1 0 0 0 0 0999 V2000 0.4204 -0.5128 -0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 3.3233 -0.1592 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0760 -2.6469 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8195 -2.3054 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3377 -0.4870 -2.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8415 -0.7508 0.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 0.5788 0.5165 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0444 1.8766 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 0.2244 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 1.0101 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 2.1807 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7703 -0.2729 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 0.0301 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6063 -1.3903 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 0.0911 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7117 1.1797 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9915 -1.2232 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5425 0.0588 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7646 -0.2975 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9198 -0.2364 1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 -0.4307 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0637 0.6902 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 2.7069 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 1.8118 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8257 0.1203 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1137 0.2390 2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1604 2.1689 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6203 0.1991 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4958 -0.3372 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 -3.2891 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7425 -1.9985 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 -0.3533 -2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1998 -0.7998 1.1116 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 11 2 0 0 0 0 3 14 1 0 0 0 0 3 30 1 0 0 0 0 4 17 1 0 0 0 0 4 31 1 0 0 0 0 5 19 1 0 0 0 0 5 32 1 0 0 0 0 6 21 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 12 14 1 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 17 2 0 0 0 0 15 20 2 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C15H12O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-5,13,16-17,19-20H,6H2/t13-/m0/s1

4.3 InChlKey

ZPVNWCMRCGXRJD-ZDUSSCGKSA-N

4.4 Canonical SMILES

C1C(OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O

4.5 lsomeric SMILES

C1[C@H](OC2=C(C1=O)C=CC(=C2O)O)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 0.866025 -2.5 0 0
M  V30 2 C 0.866025 -1.5 0 0
M  V30 3 O 1.73205 -1 0 0
M  V30 4 C 2.59808 -1.5 0 0
M  V30 5 C 2.59808 -2.5 0 0
M  V30 6 C 1.73205 -3 0 0
M  V30 7 O 1.73205 -4 0 0
M  V30 8 C 3.4641 -3 0 0
M  V30 9 C 4.33013 -2.5 0 0
M  V30 10 C 4.33013 -1.5 0 0
M  V30 11 C 3.4641 -1 0 0
M  V30 12 O 3.4641 6.66134e-16 0 0
M  V30 13 O 5.19615 -1 0 0
M  V30 14 C 4.44089e-16 -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 -3.33067e-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 -2.59808 -1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 14
M  V30 5 1 3 4
M  V30 6 1 4 11
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 1 5 8
M  V30 10 2 6 7
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 2 10 11
M  V30 14 1 10 13
M  V30 15 1 11 12
M  V30 16 1 14 19
M  V30 17 2 14 15
M  V30 18 1 15 16
M  V30 19 2 16 17
M  V30 20 1 16 21
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

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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