CAS号:128397-41-1-氢化原阿片碱 - Hydroprotopine-科华智慧

1. 主信息

英文名:	Hydroprotopine
中文名:	氢化原阿片碱
CAS编号:	128397-41-1
化学分子式：	C₂₀H₂₀NO₅+
化学分子量：	354.4 g/mol
SMILES：	C[N+]12CCC3=CC4=C(C=C3C1(CC5=C(C2)C6=C(C=C5)OCO6)O)OCO4
来源：	-
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	-

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%	640	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 46 51 0 1 0 0 0 0 0999 V2000 -0.1818 0.0266 -1.8231 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 1.2372 -0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0047 -0.7982 0.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7921 -2.1796 -0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9824 -0.1094 0.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 1.3841 0.2389 N 0 3 2 0 0 0 0 0 0 0 0 0 -0.3516 0.1008 -0.3879 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4144 2.6101 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 1.4457 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 -1.1379 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 0.0762 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8789 2.6252 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 1.4202 1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 0.1708 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8952 -1.0592 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 1.2952 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 -1.1349 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9403 0.1552 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 1.2867 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 -2.2441 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -1.1009 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6407 0.0771 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 -1.0065 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 -2.2230 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0538 0.6260 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0719 -1.5437 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 2.5662 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 3.5077 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2486 2.2667 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 1.7108 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0989 -2.0299 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 -1.3081 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 3.3582 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 2.9810 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 1.2044 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 0.6765 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5786 2.4186 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 -0.1471 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 -2.0877 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5350 2.2105 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -3.1927 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 -3.1353 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6153 1.0850 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5821 0.8227 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5285 -1.9448 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7170 -1.7852 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 38 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M CHG 1 6 1

回顶

4. 国际命名与标识

4.1 IUPAC Name

13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-1-ol

4.2 InChl

InChI=1S/C20H20NO5/c1-21-5-4-12-6-17-18(25-10-24-17)7-15(12)20(21,22)8-13-2-3-16-19(14(13)9-21)26-11-23-16/h2-3,6-7,22H,4-5,8-11H2,1H3/q+1

4.3 InChlKey

SZMZXQWCICMUFH-UHFFFAOYSA-N

4.4 Canonical SMILES

C[N+]12CCC3=CC4=C(C=C3C1(CC5=C(C2)C6=C(C=C5)OCO6)O)OCO4

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.28118 -0.809017 0 0
M  V30 2 N 4.41516 -1.30902 0 0 CHG=1
M  V30 3 C 4.41516 -0.309017 0 0
M  V30 4 C 3.54913 0.190983 0 0
M  V30 5 C 2.68311 -0.309017 0 0
M  V30 6 C 1.81708 0.190983 0 0
M  V30 7 C 0.951057 -0.309017 0 0
M  V30 8 C 0.951057 -1.30902 0 0
M  V30 9 C 1.81708 -1.80902 0 0
M  V30 10 C 2.68311 -1.30902 0 0
M  V30 11 C 3.54913 -1.80902 0 0
M  V30 12 C 3.54913 -2.80902 0 0
M  V30 13 C 4.41516 -3.30902 0 0
M  V30 14 C 5.28118 -2.80902 0 0
M  V30 15 C 5.28118 -1.80902 0 0
M  V30 16 C 6.14721 -3.30902 0 0
M  V30 17 C 6.14721 -4.30902 0 0
M  V30 18 C 5.28118 -4.80902 0 0
M  V30 19 C 4.41516 -4.30902 0 0
M  V30 20 O 7.09827 -4.61803 0 0
M  V30 21 C 7.68605 -3.80902 0 0
M  V30 22 O 7.09827 -3 0 0
M  V30 23 O 2.68311 -2.30902 0 0
M  V30 24 O 1.11022e-15 -1.61803 0 0
M  V30 25 C -0.587785 -0.809017 0 0
M  V30 26 O 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 1 2 15
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 10
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 26
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 24
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 11 23
M  V30 18 1 12 13
M  V30 19 1 13 19
M  V30 20 2 13 14
M  V30 21 1 14 15
M  V30 22 1 14 16
M  V30 23 1 16 22
M  V30 24 2 16 17
M  V30 25 1 17 18
M  V30 26 1 17 20
M  V30 27 2 18 19
M  V30 28 1 20 21
M  V30 29 1 21 22
M  V30 30 1 24 25
M  V30 31 1 25 26
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

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