CAS号:151752-08-8-4,4'-二羟基-2,6-二甲氧基二氢查耳酮 - 4,4'-Dihydroxy-2,6-dimethoxydihydrochalcone-科华智慧

1. 主信息

英文名:	4,4'-Dihydroxy-2,6-dimethoxydihydrochalcone
中文名:	4,4'-二羟基-2,6-二甲氧基二氢查耳酮
CAS编号:	151752-08-8
化学分子式：	C₁₇H₁₈O₅
化学分子量：	302.32 g/mol
SMILES：	COC1=CC(=CC(=C1CCC(=O)C2=CC=C(C=C2)O)OC)O
来源：	剑叶龙血树
结构类型：	简单苯丙素类
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%	2240	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 40 41 0 0 0 0 0 0 0999 V2000 -2.1226 2.4361 -0.4598 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1305 -2.0763 1.1629 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 0.8452 2.1841 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6056 -0.5601 -1.7235 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6095 -0.6238 -1.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 0.4557 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1085 0.1836 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 0.1516 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6867 1.1975 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6889 -1.0767 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 0.4080 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 0.9469 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8676 -1.3273 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9951 0.1399 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4557 -0.3156 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0089 -0.3490 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1961 0.3724 1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 -0.6055 -1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4109 0.1159 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4245 -0.3732 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 3.3892 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 -3.3343 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -0.1403 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 1.4917 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 0.7799 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 -0.9025 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3241 1.7343 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3727 -2.2873 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1007 -0.5435 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2124 0.7531 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2212 -0.9861 -2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3433 0.2988 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4981 3.8161 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 4.1917 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 2.9453 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 -3.7819 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7991 -3.2607 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 -4.0091 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8760 -1.4823 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4317 -0.9566 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 11 2 0 0 0 0 4 15 1 0 0 0 0 4 39 1 0 0 0 0 5 20 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 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 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-(4-hydroxy-2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one

4.2 InChl

InChI=1S/C17H18O5/c1-21-16-9-13(19)10-17(22-2)14(16)7-8-15(20)11-3-5-12(18)6-4-11/h3-6,9-10,18-19H,7-8H2,1-2H3

4.3 InChlKey

WRSUVSOOJHAIRI-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1CCC(=O)C2=CC=C(C=C2)O)OC)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -5.19615 -6.21725e-15 0 0
M  V30 2 O -4.33013 0.5 0 0
M  V30 3 C -4.33013 1.5 0 0
M  V30 4 C -5.19615 2 0 0
M  V30 5 C -5.19615 3 0 0
M  V30 6 C -4.33013 3.5 0 0
M  V30 7 C -3.4641 3 0 0
M  V30 8 C -3.4641 2 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 -2.33147e-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 C -4.77396e-15 2 0 0
M  V30 16 C 0.866025 1.5 0 0
M  V30 17 C 0.866025 0.5 0 0
M  V30 18 C 0 0 0 0
M  V30 19 O 1.73205 2 0 0
M  V30 20 O -2.59808 3.5 0 0
M  V30 21 C -2.59808 4.5 0 0
M  V30 22 O -6.06218 3.5 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 2 5 6
M  V30 7 1 5 22
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 20
M  V30 11 1 8 9
M  V30 12 1 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 18
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 1 16 19
M  V30 22 2 17 18
M  V30 23 1 20 21
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