CAS号:73166-28-6-厄弗酚 - Effusol-科华智慧

1. 主信息

英文名:	Effusol
中文名:	厄弗酚
CAS编号:	73166-28-6
化学分子式：	C₁₇H₁₆O₂
化学分子量：	252.31 g/mol
SMILES：	CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)O)C=C)O
来源：	灯心草野灯心草
结构类型：	其他酚类化合物
其它名称或标识：	effusol

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	10mg	HPLC≥99%	2000	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 37 0 0 0 0 0 0 0999 V2000 -4.7750 -0.7449 -0.2060 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 0.7404 -0.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 2.1719 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 0.8447 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 2.4816 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 -0.2226 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 -0.0048 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 1.3183 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 0.6668 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 -1.0567 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 -1.4454 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 1.5612 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 -0.5576 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -1.6105 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -0.8069 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 0.4998 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7955 1.7757 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 -2.4782 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 -3.1329 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5844 3.0046 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 2.1320 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 3.3786 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1697 2.6982 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 -2.2887 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 2.5850 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 -2.5667 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -1.6237 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8111 2.5518 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8279 1.4451 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 2.2152 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4693 -3.0496 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9679 -1.6571 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1211 1.7017 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 -4.2008 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 -2.6163 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 32 1 0 0 0 0 2 16 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 24 1 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-ethenyl-1-methyl-9,10-dihydrophenanthrene-2,7-diol

4.2 InChl

InChI=1S/C17H16O2/c1-3-11-8-13(18)9-12-4-5-14-10(2)16(19)7-6-15(14)17(11)12/h3,6-9,18-19H,1,4-5H2,2H3

4.3 InChlKey

GEXAPRXWKRZPCK-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)O)C=C)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 3 0 0
M  V30 2 C 3.4641 2 0 0
M  V30 3 C 4.33013 1.5 0 0
M  V30 4 C 4.33013 0.5 0 0
M  V30 5 C 3.4641 1.66533e-16 0 0
M  V30 6 C 2.59808 0.5 0 0
M  V30 7 C 2.59808 1.5 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 8.32667e-17 0 0
M  V30 12 C 1.73205 -1 0 0
M  V30 13 C 0.866025 -1.5 0 0
M  V30 14 C -1.80874e-16 -1 0 0
M  V30 15 C 0 -0 0 0
M  V30 16 O -0.866025 -1.5 0 0
M  V30 17 C 2.59808 -1.5 0 0
M  V30 18 C 2.59808 -2.5 0 0
M  V30 19 O 5.19615 2 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 2 2 3
M  V30 4 1 3 4
M  V30 5 1 3 19
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 6 11
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 15
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 12 17
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 14 16
M  V30 21 2 17 18
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
灯心草	pith of Common Rush	Medulla Junci

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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