CAS号:137319-34-7-去氢厄弗酚 - 5-Ethenyl-1-methylphenanthrene-2,7-diol-科华智慧

1. 主信息

英文名:	5-Ethenyl-1-methylphenanthrene-2,7-diol
中文名:	去氢厄弗酚
CAS编号:	137319-34-7
化学分子式：	C₁₇H₁₄O₂
化学分子量：	250.29 g/mol
SMILES：	CC1=C(C=CC2=C1C=CC3=CC(=CC(=C32)C=C)O)O
来源：	灯心草
结构类型：	其他酚类化合物
其它名称或标识：	dehydroeffusol

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%	1920	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 33 35 0 0 0 0 0 0 0999 V2000 4.7713 -0.7924 0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 0.8491 0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6026 -0.2269 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 0.0095 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 0.8777 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 1.3413 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 0.6806 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 -1.0136 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9778 2.1745 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 2.4028 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -1.5110 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6781 1.6056 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 -0.5967 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 -1.6931 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1644 -0.7371 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6062 0.5732 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 1.8328 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 -2.4522 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 -3.3243 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 3.0497 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 3.4289 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6601 -2.4347 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 2.6328 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 -2.6992 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 -1.5316 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 2.3746 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 2.5163 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8894 1.5333 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 -2.8309 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9553 -1.7446 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0617 1.8109 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -4.3802 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 -2.9984 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 30 1 0 0 0 0 2 16 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-ethenyl-1-methylphenanthrene-2,7-diol

4.2 InChl

InChI=1S/C17H14O2/c1-3-11-8-13(18)9-12-4-5-14-10(2)16(19)7-6-15(14)17(11)12/h3-9,18-19H,1H2,2H3

4.3 InChlKey

GSSPKCPIRDPBQE-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=C(C=CC2=C1C=CC3=CC(=CC(=C32)C=C)O)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 -1.11022e-15 0 0
M  V30 2 C -2.59808 0.5 0 0
M  V30 3 C -2.59808 1.5 0 0
M  V30 4 C -1.73205 2 0 0
M  V30 5 C -0.866025 1.5 0 0
M  V30 6 C -0.866025 0.5 0 0
M  V30 7 C -1.73205 -9.99201e-16 0 0
M  V30 8 C -1.73205 -1 0 0
M  V30 9 C -0.866025 -1.5 0 0
M  V30 10 C 4.44089e-16 -1 0 0
M  V30 11 C 0.866025 -1.5 0 0
M  V30 12 C 1.73205 -1 0 0
M  V30 13 C 1.73205 4.44089e-16 0 0
M  V30 14 C 0.866025 0.5 0 0
M  V30 15 C 0 0 0 0
M  V30 16 C 0.866025 1.5 0 0
M  V30 17 C 1.73205 2 0 0
M  V30 18 O 2.59808 -1.5 0 0
M  V30 19 O -3.4641 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 15
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 2 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 18
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 14 16
M  V30 21 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
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