CAS号:35302-70-6-银松素单甲醚 - Pinosylvin methyl ether-科华智慧

1. 主信息

英文名:	Pinosylvin methyl ether
中文名:	银松素单甲醚
CAS编号:	35302-70-6
化学分子式：	C₁₅H₁₄O₂
化学分子量：	226.27 g/mol
SMILES：	COC1=CC(=CC(=C1)O)C=CC2=CC=CC=C2
来源：	油松
结构类型：	二苯乙烯类
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%	1440	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 32 0 0 0 0 0 0 0999 V2000 4.3595 1.6046 -0.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2249 -3.0063 0.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 -0.0358 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 0.9673 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 0.3200 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4913 -1.3664 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 0.6305 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 -0.1854 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 -0.5313 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8445 -1.7032 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 -0.7048 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1582 0.9391 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 -0.9786 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 1.2706 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 -0.6469 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4513 0.4777 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8921 2.9486 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7106 1.9894 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 1.3626 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 -2.1694 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 -1.5602 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8645 -0.9602 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 1.5739 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 -1.8584 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8363 2.1432 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7680 -1.2642 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5055 0.7353 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -3.0558 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3728 3.2651 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2836 3.0963 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7737 3.5899 -0.4299 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 10 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 18 1 0 0 0 0 5 9 2 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-methoxy-5-[(E)-2-phenylethenyl]phenol

4.2 InChl

InChI=1S/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3/b8-7+

4.3 InChlKey

JVIXPWIEOVZVJC-BQYQJAHWSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1)O)C=CC2=CC=CC=C2

4.5 lsomeric SMILES

COC1=CC(=CC(=C1)O)/C=C/C2=CC=CC=C2

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 -1.5 0 0
M  V30 2 O 6.06218 -0.5 0 0
M  V30 3 C 5.19615 -6.30052e-15 0 0
M  V30 4 C 4.33013 -0.5 0 0
M  V30 5 C 3.4641 -3.60822e-15 0 0
M  V30 6 C 3.4641 1 0 0
M  V30 7 C 4.33013 1.5 0 0
M  V30 8 C 5.19615 1 0 0
M  V30 9 O 4.33013 2.5 0 0
M  V30 10 C 2.59808 -0.5 0 0
M  V30 11 C 1.73205 -1.58207e-15 0 0
M  V30 12 C 0.866025 -0.5 0 0
M  V30 13 C 0.866025 -1.5 0 0
M  V30 14 C 9.56714e-16 -2 0 0
M  V30 15 C -0.866025 -1.5 0 0
M  V30 16 C -0.866025 -0.5 0 0
M  V30 17 C 0 0 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 10
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 2 10 11
M  V30 12 1 11 12
M  V30 13 1 12 17
M  V30 14 2 12 13
M  V30 15 1 13 14
M  V30 16 2 14 15
M  V30 17 1 15 16
M  V30 18 2 16 17
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
印度黄檀	Sisso Rosewood	Dalbergia sissoo

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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