CAS号:52939-12-5-- - 4-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]furo[3,2-g]chromen-7-one-科华智慧

1. 主信息

英文名:	4-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
中文名:	-
CAS编号:	52939-12-5
化学分子式：	C₁₇H₁₈O₆
化学分子量：	318.32 g/mol
SMILES：	CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC
来源：	-
结构类型：	香豆素类
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)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 41 43 0 1 0 0 0 0 0999 V2000 4.2760 -0.2878 -0.9801 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 -0.1535 1.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2034 -0.5993 1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -3.4346 -0.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8579 1.1709 -0.4605 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 3.3790 -0.4027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0811 0.8194 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 0.5070 0.8240 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5861 0.1468 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8132 2.0625 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 1.0190 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -0.4671 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -1.8066 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 0.5272 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -2.0954 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8806 0.1765 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3763 -0.0642 -1.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2362 -1.1404 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3174 -3.0536 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3612 1.9276 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 -4.0056 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 2.8571 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6187 2.5149 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6824 1.3526 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 -0.7381 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 0.9767 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 2.8650 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1197 1.8468 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 2.4812 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1745 1.4858 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 1.6824 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7568 0.0679 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 -1.3584 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2077 -1.4042 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3365 -0.0276 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2457 0.7887 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 -0.9415 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 -3.2355 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 2.2194 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 -5.0778 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 3.9019 0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 33 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]furo[3,2-g]chromen-7-one

4.2 InChl

InChI=1S/C17H18O6/c1-17(2,20-3)14(18)9-22-16-10-4-5-15(19)23-13(10)8-12-11(16)6-7-21-12/h4-8,14,18H,9H2,1-3H3/t14-/m1/s1

4.3 InChlKey

UHENVVIVPZCJOA-CQSZACIVSA-N

4.4 Canonical SMILES

CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC

4.5 lsomeric SMILES

CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.914969 -4.80902 0 0
M  V30 2 C -0.0850311 -4.80902 0 0
M  V30 3 C 0.414969 -3.94299 0 0
M  V30 4 C -0.951057 -4.30902 0 0
M  V30 5 C -0.951057 -3.30902 0 0
M  V30 6 O -1.81708 -2.80902 0 0
M  V30 7 C -1.81708 -1.80902 0 0
M  V30 8 C -2.68311 -1.30902 0 0
M  V30 9 C -3.54913 -1.80902 0 0
M  V30 10 C -4.41516 -1.30902 0 0
M  V30 11 C -4.41516 -0.309017 0 0
M  V30 12 O -5.28118 0.190983 0 0
M  V30 13 O -3.54913 0.190983 0 0
M  V30 14 C -2.68311 -0.309017 0 0
M  V30 15 C -1.81708 0.190983 0 0
M  V30 16 C -0.951057 -0.309017 0 0
M  V30 17 C -0.951057 -1.30902 0 0
M  V30 18 C 6.66134e-16 -1.61803 0 0
M  V30 19 C 0.587785 -0.809017 0 0
M  V30 20 O 0 0 0 0
M  V30 21 O -1.81708 -4.80902 0 0
M  V30 22 O -0.0850311 -5.80902 0 0
M  V30 23 C 0.780994 -6.30902 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 2 4
M  V30 4 1 2 22
M  V30 5 1 4 5
M  V30 6 1 4 21
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 17
M  V30 10 2 7 8
M  V30 11 1 8 14
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 1 16 20
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 19 20
M  V30 25 1 22 23
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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