CAS号:107585-77-3-4'-Demethyl-3,9-dihydroeucomin - (-)-5,7-Dihydroxy-3-(4-hydroxybenzyl)-4-chromanone-科华智慧

1. 主信息

英文名:	(-)-5,7-Dihydroxy-3-(4-hydroxybenzyl)-4-chromanone
中文名:	4'-Demethyl-3,9-dihydroeucomin
CAS编号:	107585-77-3
化学分子式：	C₁₆H₁₄O₅
化学分子量：	286.28 g/mol
SMILES：	C1C(C(=O)C2=C(C=C(C=C2O1)O)O)CC3=CC=C(C=C3)O
来源：	合成化合物
结构类型：	-
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)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	4160	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 -1.0272 -1.7269 0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9349 2.3762 0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5126 2.4428 -0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7293 -1.7348 -0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4814 -0.9638 -0.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 0.3088 0.1401 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4709 1.0231 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 -1.0197 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 1.1515 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2099 0.4033 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 0.4927 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 -0.9941 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 1.0835 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 -1.7115 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 -0.5678 1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4447 1.0726 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6058 0.3599 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5744 -1.0341 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -1.0588 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6835 0.5814 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2727 -0.4843 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5534 0.1382 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3776 0.9459 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 2.1016 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 -1.6825 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -0.8897 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -2.7981 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8946 -1.0168 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 1.9013 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5587 0.8741 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -1.8877 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1845 1.0328 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4420 2.7092 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5235 -2.6854 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7378 -1.6996 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 9 2 0 0 0 0 3 13 1 0 0 0 0 3 33 1 0 0 0 0 4 18 1 0 0 0 0 4 34 1 0 0 0 0 5 21 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C16H14O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-4,6-7,10,17-19H,5,8H2

4.3 InChlKey

FIASLUPJXGTCKM-UHFFFAOYSA-N

4.4 Canonical SMILES

C1C(C(=O)C2=C(C=C(C=C2O1)O)O)CC3=CC=C(C=C3)O

4.5 lsomeric SMILES

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 -2.59808 1.5 0 0
M  V30 2 C -1.73205 1 0 0
M  V30 3 C -1.73205 2.38698e-15 0 0
M  V30 4 O -0.866025 -0.5 0 0
M  V30 5 C -2.59808 -0.5 0 0
M  V30 6 C -2.59808 -1.5 0 0
M  V30 7 C -3.4641 -2 0 0
M  V30 8 C -4.33013 -1.5 0 0
M  V30 9 C -4.33013 -0.5 0 0
M  V30 10 C -3.4641 3.44169e-15 0 0
M  V30 11 O -3.4641 1 0 0
M  V30 12 O -5.19615 -2 0 0
M  V30 13 O -1.73205 -2 0 0
M  V30 14 C -0.866025 1.5 0 0
M  V30 15 C 6.1354e-16 1 0 0
M  V30 16 C 0.866025 1.5 0 0
M  V30 17 C 1.73205 1 0 0
M  V30 18 C 1.73205 -9.4369e-16 0 0
M  V30 19 C 0.866025 -0.5 0 0
M  V30 20 C 0 -0 0 0
M  V30 21 O 2.59808 -0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 11
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 14
M  V30 5 2 3 4
M  V30 6 1 3 5
M  V30 7 1 5 10
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 13
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 12
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 14 15
M  V30 17 1 15 20
M  V30 18 2 15 16
M  V30 19 1 16 17
M  V30 20 2 17 18
M  V30 21 1 18 19
M  V30 22 1 18 21
M  V30 23 2 19 20
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