CAS号:737-52-0-氧化前胡素 - 4-[(3,3-Dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one-科华智慧

1. 主信息

英文名:	4-[(3,3-Dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one
中文名:	氧化前胡素
CAS编号:	737-52-0
化学分子式：	C₁₆H₁₄O₅
化学分子量：	286.28 g/mol
SMILES：	CC1(C(O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C
来源：	-
结构类型：	香豆素类
其它名称或标识：	4-(2,3-dihydroxy-3-methylbutoxy)-7H-furo(3,2-g)(1)benzopyran-7-one oxypeucadanin oxypeucadanin hydrate oxypeucadanin, (R)-(+)-isomer oxypeucadanin, (S)-(-)-isomer

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	20mg	HPLC≥98%	360	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 35 38 0 1 0 0 0 0 0999 V2000 3.8112 -1.6066 0.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0532 0.2270 0.8913 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1127 3.4159 -0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3968 -1.2487 -0.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9062 -3.4813 -0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5581 -0.5596 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 -0.2732 0.5279 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0237 -0.0058 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4843 -0.5980 -1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8999 -0.3544 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 0.5000 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6169 1.8314 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 -0.5287 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 2.0781 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4484 -0.2193 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 1.0882 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 3.1034 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.9230 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9394 4.0277 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7133 -2.8856 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0856 -2.5874 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 0.1928 1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 -0.8478 -0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 0.8892 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 0.4124 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 -1.0233 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2957 -1.2076 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 0.6219 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5994 -1.1246 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8801 -0.3916 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8825 1.3198 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 3.3197 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -2.1833 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 5.1039 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 -3.9260 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 23 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 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[(3,3-dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one

4.2 InChl

InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3

4.3 InChlKey

QTAGQHZOLRFCBU-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1(C(O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.51506 -2.5502 0 0
M  V30 2 C 4.54913 -2.80902 0 0
M  V30 3 C 3.54913 -2.80902 0 0
M  V30 4 O 4.04913 -1.94299 0 0
M  V30 5 C 2.68311 -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 5.55112e-17 -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 C 4.97804 -3.71237 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 4
M  V30 3 1 2 3
M  V30 4 1 2 21
M  V30 5 1 3 4
M  V30 6 1 3 5
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 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