CAS号:2221-66-1-- - Dihydroseselin-科华智慧

1. 主信息

英文名:	Dihydroseselin
中文名:	-
CAS编号:	2221-66-1
化学分子式：	C₁₄H₁₄O₃
化学分子量：	230.26 g/mol
SMILES：	CC1(CCC2=C(O1)C=CC3=C2OC(=O)C=C3)C
来源：	-
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)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	1152	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 31 33 0 0 0 0 0 0 0999 V2000 -2.5563 0.8778 -0.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -1.1925 -0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 -2.1092 0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1870 -0.3992 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4206 -1.5294 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 -1.5992 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 -0.2255 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 0.9129 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3463 -0.6377 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5847 -0.2844 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 -0.0435 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6165 2.1906 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.2233 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 2.3464 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0447 1.3375 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8086 0.2428 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 -1.1106 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 -2.4983 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 -1.3392 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 -2.2426 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 -2.0490 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 -0.6378 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8474 -1.5897 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 0.1668 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 -0.0553 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1593 -1.2087 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1504 0.5380 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2507 3.0738 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 3.3489 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 2.3244 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8892 0.3227 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one

4.2 InChl

InChI=1S/C14H14O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-6H,7-8H2,1-2H3

4.3 InChlKey

GXOXLDJHMAATRL-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1(CCC2=C(O1)C=CC3=C2OC(=O)C=C3)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 4.58895 2.46593 0 0
M  V30 2 C 4.33013 1.5 0 0
M  V30 3 C 4.33013 0.5 0 0
M  V30 4 C 3.4641 -4.44089e-16 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 O 3.4641 2 0 0
M  V30 8 C 1.73205 2 0 0
M  V30 9 C 0.866025 1.5 0 0
M  V30 10 C 0.866025 0.5 0 0
M  V30 11 C 1.73205 -1.66533e-16 0 0
M  V30 12 O 1.73205 -1 0 0
M  V30 13 C 0.866025 -1.5 0 0
M  V30 14 O 0.866025 -2.5 0 0
M  V30 15 C -1.11022e-16 -1 0 0
M  V30 16 C 0 -0 0 0
M  V30 17 C 5.12348 0.891239 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 2 17
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 11
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 1 10 16
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 2 13 14
M  V30 18 1 13 15
M  V30 19 2 15 16
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