CAS号:500-62-9-麻醉椒素 - Yangonin-科华智慧

1. 主信息

英文名:	Yangonin
中文名:	麻醉椒素
CAS编号:	500-62-9
化学分子式：	C₁₅H₁₄O₄
化学分子量：	258.27 g/mol
SMILES：	COC1=CC=C(C=C1)C=CC2=CC(=CC(=O)O2)OC
来源：	卡瓦胡椒
结构类型：	其他苯丙素类
其它名称或标识：	4-Methoxy-6-(p-methoxystyryl)-2H-pyran-2-one yangonin

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%	384	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 34 0 0 0 0 0 0 0999 V2000 2.0688 -1.1421 0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0929 0.6173 0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 1.7287 -0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 -2.7793 0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0288 -0.1264 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 -0.3921 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 0.2377 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 1.1412 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9039 -1.1498 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3777 0.5455 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7544 0.3722 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 1.3922 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 -0.8988 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 1.1567 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 0.7242 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4306 -0.5715 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 -1.5885 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9504 -0.4704 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3630 1.2033 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 -1.4459 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 1.9585 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 -2.1447 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 1.5984 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 2.3828 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9137 -1.7357 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 2.2165 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4314 -0.9842 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7773 -0.8108 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9789 -0.0975 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8751 -1.2868 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5730 0.5640 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6041 0.7187 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0463 2.0561 -0.2505 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 11 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 13 2 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 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

4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one

4.2 InChl

InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+

4.3 InChlKey

XLHIYUYCSMZCCC-VMPITWQZSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C=CC2=CC(=CC(=O)O2)OC

4.5 lsomeric SMILES

COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=O)O2)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 -4 0 0
M  V30 2 O 5.19615 -3 0 0
M  V30 3 C 4.33013 -2.5 0 0
M  V30 4 C 3.4641 -3 0 0
M  V30 5 C 2.59808 -2.5 0 0
M  V30 6 C 2.59808 -1.5 0 0
M  V30 7 C 3.4641 -1 0 0
M  V30 8 C 4.33013 -1.5 0 0
M  V30 9 C 1.73205 -1 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C 1.24754e-15 -1 0 0
M  V30 12 C -0.866025 -1.5 0 0
M  V30 13 C -1.73205 -1 0 0
M  V30 14 C -1.73205 -6.38378e-16 0 0
M  V30 15 C -0.866025 0.5 0 0
M  V30 16 O -0.866025 1.5 0 0
M  V30 17 O 0 0 0 0
M  V30 18 O -2.59808 -1.5 0 0
M  V30 19 C -3.4641 -1 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 6 7
M  V30 8 1 6 9
M  V30 9 2 7 8
M  V30 10 2 9 10
M  V30 11 1 10 11
M  V30 12 1 11 17
M  V30 13 2 11 12
M  V30 14 1 12 13
M  V30 15 2 13 14
M  V30 16 1 13 18
M  V30 17 1 14 15
M  V30 18 2 15 16
M  V30 19 1 15 17
M  V30 20 1 18 19
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
萆薢	Hypoglaucous Collett Yam Equivalent plant: Dioscor	Dioscorea hypoglauca [Syn. Dioscorea collettii var
叉蕊薯蓣	Collett Yam	Dioscorea collettii
卡瓦胡椒	Kava Pepper	Piper methysticum

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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