CAS号:19902-91-1-二氢麻醉椒苦素 - Dihydromethysticin-科华智慧

1. 主信息

英文名:	Dihydromethysticin
中文名:	二氢麻醉椒苦素
CAS编号:	19902-91-1
化学分子式：	C₁₅H₁₆O₅
化学分子量：	276.28 g/mol
SMILES：	COC1=CC(=O)OC(C1)CCC2=CC3=C(C=C2)OCO3
来源：	卡瓦
结构类型：	其他苯丙素类
其它名称或标识：	7,8-dihydromethysticin dihydromethysticin

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≥95%	1200	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 36 38 0 1 0 0 0 0 0999 V2000 -2.2625 -1.1788 0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4174 1.4926 -0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 -0.9147 -1.5602 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7119 0.6701 -0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7489 -2.8901 0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0526 0.2050 0.5274 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5944 0.5425 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 -0.3939 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 1.1078 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7929 -0.0831 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 0.5840 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4225 -0.7182 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 0.8384 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 -0.4014 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6305 -0.7099 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 -1.6849 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4198 0.5035 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8071 1.1415 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7761 -0.2309 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4136 2.1204 -1.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 0.2979 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3941 1.5858 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 0.4490 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 -1.4423 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 -0.3179 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 1.1163 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 2.1329 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9033 -1.4318 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 1.3275 2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6418 -1.0885 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3413 1.8539 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0521 0.3414 -2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5540 -0.9784 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5936 2.8410 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3511 2.6756 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3668 1.3895 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 18 2 0 0 0 0 13 29 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 17 18 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one

4.2 InChl

InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1

4.3 InChlKey

RSIWXFIBHXYNFM-NSHDSACASA-N

4.4 Canonical SMILES

COC1=CC(=O)OC(C1)CCC2=CC3=C(C=C2)OCO3

4.5 lsomeric SMILES

COC1=CC(=O)O[C@H](C1)CCC2=CC3=C(C=C2)OCO3

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.13611 -2.97815 0 0
M  V30 2 O 6.27009 -2.47815 0 0
M  V30 3 C 5.40406 -2.97815 0 0
M  V30 4 C 5.40406 -3.97815 0 0
M  V30 5 C 4.53804 -4.47815 0 0
M  V30 6 O 4.53804 -5.47815 0 0
M  V30 7 O 3.67201 -3.97815 0 0
M  V30 8 C 3.67201 -2.97815 0 0
M  V30 9 C 4.53804 -2.47815 0 0
M  V30 10 C 2.80599 -2.47815 0 0
M  V30 11 C 1.93996 -2.97815 0 0
M  V30 12 C 1.07394 -2.47815 0 0
M  V30 13 C 1.07394 -1.47815 0 0
M  V30 14 C 0.207912 -0.978148 0 0
M  V30 15 C -0.658114 -1.47815 0 0
M  V30 16 C -0.658114 -2.47815 0 0
M  V30 17 C 0.207912 -2.97815 0 0
M  V30 18 O -1.40126 -0.809017 0 0
M  V30 19 C -0.994522 0.104528 0 0
M  V30 20 O -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 9
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 8 10
M  V30 11 1 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 1 14 20
M  V30 17 2 14 15
M  V30 18 1 15 16
M  V30 19 1 15 18
M  V30 20 2 16 17
M  V30 21 1 18 19
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
白花龙胆	Alpine Gentian	Gentiana algida
卡瓦胡椒	Kava Pepper	Piper methysticum

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型