CAS号:484-14-0-王草酚 - Osthenol-科华智慧

1. 主信息

英文名:	Osthenol
中文名:	王草酚
CAS编号:	484-14-0
化学分子式：	C₁₄H₁₄O₃
化学分子量：	230.26 g/mol
SMILES：	CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)O)C
来源：	-
结构类型：	-
其它名称或标识：	7-hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one osthenol

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≥98%	1200	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 0.3233 -1.2763 -0.4558 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 3.4605 -0.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -3.5351 -0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 1.0921 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 0.8569 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 0.0235 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0815 0.2180 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 2.3885 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 0.6822 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 1.5208 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 2.6027 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 -0.3953 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 -0.9420 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 -2.1699 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 -2.4014 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 -0.5014 1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1223 -1.6237 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 1.7183 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3989 0.0472 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 1.5477 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5122 1.7090 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 3.6102 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 -0.7946 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0817 -3.0406 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3024 0.4183 2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2469 -0.6858 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9981 -1.3223 2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 -1.6146 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9337 -2.4989 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 -1.7891 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 4.2752 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 31 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 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

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4. 国际命名与标识

4.1 IUPAC Name

7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one

4.2 InChl

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

4.3 InChlKey

RAKJVIPCCGXHHS-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)O)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 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.73205 -5 0 0
M  V30 2 C -2.59808 -4.5 0 0
M  V30 3 C -2.59808 -3.5 0 0
M  V30 4 C -1.73205 -3 0 0
M  V30 5 C -1.73205 -2 0 0
M  V30 6 C -2.59808 -1.5 0 0
M  V30 7 C -2.59808 -0.5 0 0
M  V30 8 C -1.73205 7.77156e-16 0 0
M  V30 9 C -0.866025 -0.5 0 0
M  V30 10 C -0.866025 -1.5 0 0
M  V30 11 O -1.88738e-15 -2 0 0
M  V30 12 C 0.866025 -1.5 0 0
M  V30 13 O 1.73205 -2 0 0
M  V30 14 C 0.866025 -0.5 0 0
M  V30 15 C -0 -0 0 0
M  V30 16 O -3.4641 -2 0 0
M  V30 17 C -3.4641 -5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 17
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 16
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 9 15
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 12 14
M  V30 18 2 14 15
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
马鞭草	European Verbe Herb	Herba Verbae
羌活	Root and rhizome of Incised Notoptergium	Radix et Rhizoma Notopterygii
水龙骨	Japanese Polypody	Polypodium niponicum

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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