CAS号:17290-70-9-异橙黄酮 - Isosinensetin-科华智慧

1. 主信息

英文名:	Isosinensetin
中文名:	异橙黄酮
CAS编号:	17290-70-9
化学分子式：	C₂₀H₂₀O₇
化学分子量：	372.4 g/mol
SMILES：	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC
来源：	柑橘
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	10mg	HPLC≥98%	576	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	737	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 47 49 0 0 0 0 0 0 0999 V2000 -0.2094 0.2758 0.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 2.6024 0.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4067 -2.1346 -0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3598 2.5976 0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 -3.3358 -0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4954 1.7308 -0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0956 -0.2355 0.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 -0.9863 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 0.2146 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 -0.9095 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 1.4235 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6768 -0.9884 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 -2.2462 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9716 -0.7292 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -2.1266 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6675 1.4257 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3677 0.2222 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 0.4277 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7794 -1.7156 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 0.5970 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7433 -0.3900 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 -1.5463 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 3.2465 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 -2.5984 -1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7200 3.0710 1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 1.7047 -2.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6274 0.4031 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 -3.0507 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4549 0.2297 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 1.2059 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3646 -2.6203 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 -2.3171 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 3.5047 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 2.6063 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 4.1676 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4959 -1.9621 -1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1138 -3.6166 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8400 -2.6117 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3780 2.3537 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2575 4.0158 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 3.2496 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 1.5341 -2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6214 0.9290 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3029 2.6759 -2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3935 -0.1768 2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2330 1.4196 1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7141 0.4584 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 25 1 0 0 0 0 5 13 2 0 0 0 0 6 20 1 0 0 0 0 6 26 1 0 0 0 0 7 21 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxychromen-4-one

4.2 InChl

InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-10H,1-5H3

4.3 InChlKey

UYCWETIUOAGWIL-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 3 0 0
M  V30 2 O 6.06218 3.5 0 0
M  V30 3 C 5.19615 3 0 0
M  V30 4 C 5.19615 2 0 0
M  V30 5 C 4.33013 1.5 0 0
M  V30 6 C 3.4641 2 0 0
M  V30 7 C 3.4641 3 0 0
M  V30 8 C 4.33013 3.5 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 C 2.59808 0.5 0 0
M  V30 11 C 1.73205 -1.44329e-15 0 0
M  V30 12 O 1.73205 -1 0 0
M  V30 13 C 0.866025 0.5 0 0
M  V30 14 C 0.866025 1.5 0 0
M  V30 15 O 1.73205 2 0 0
M  V30 16 C 6.66134e-16 2 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 C -0.866025 0.5 0 0
M  V30 19 C -0 -0 0 0
M  V30 20 O -1.27676e-15 -1 0 0
M  V30 21 C -0.866025 -1.5 0 0
M  V30 22 O -1.73205 2 0 0
M  V30 23 C -2.59808 1.5 0 0
M  V30 24 O 6.66134e-16 3 0 0
M  V30 25 C -0.866025 3.5 0 0
M  V30 26 O 6.06218 1.5 0 0
M  V30 27 C 6.06218 0.5 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 26
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 9
M  V30 10 2 7 8
M  V30 11 1 9 15
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 11 13
M  V30 16 1 13 19
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 16
M  V30 20 2 16 17
M  V30 21 1 16 24
M  V30 22 1 17 18
M  V30 23 1 17 22
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 22 23
M  V30 28 1 24 25
M  V30 29 1 26 27
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
白鲳	Drug Sweetflag	Acorus calamus
化橘红	Pummelo Peel	Exocarpium Citri grandis
金桔	Oval Kumquat Equivalent plant: Fortunella crassifo	Fortunella margarita
橘皮	Tangerine Pericarp	Citrus reticulata
藕	Hindu Lotus Large Rhizome	Nelumbo nucifera
铁丝威灵仙	root and rhizome of smilax	Radix Smilacis
枳实	immature fruit of Seville orange	Fructus Aurantii Immaturus

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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