CAS号:3486-66-6-黄连碱 - Coptisine-科华智慧

1. 主信息

英文名:	Coptisine
中文名:	黄连碱
CAS编号:	3486-66-6
化学分子式：	C₁₉H₁₄NO₄+
化学分子量：	320.3 g/mol
SMILES：	C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6
来源：	-
结构类型：	-
其它名称或标识：	7,8,13,13a-tetradehydro-2,3-9,10-bis(methylenedioxy)berbinium coptisine coptisine chloride

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%	440	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 38 43 0 0 0 0 0 0 0999 V2000 -4.8162 2.0106 0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9354 -0.0560 -0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6335 -1.3695 0.2338 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9604 0.6183 -0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -1.2631 0.1930 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4583 -2.5144 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3177 -0.0629 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6632 -2.5361 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 -0.0835 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4785 -1.2973 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 -0.2151 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -1.3453 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 1.0976 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 1.0368 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5653 1.0710 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8793 -1.3512 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8614 -0.2566 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9433 0.9851 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5821 -0.1916 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 2.1930 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 0.8772 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0531 2.1172 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0774 1.3432 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9581 -0.8075 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -2.5256 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1852 -3.3754 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 -3.4377 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 -2.5558 -1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 -2.3345 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 2.0609 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 2.0249 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3938 -2.2773 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 3.1658 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6584 3.0077 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6798 1.4366 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6044 1.8392 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4945 -1.2828 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4872 -1.0292 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M CHG 1 5 1

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4. 国际命名与标识

4.1 IUPAC Name

5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene

4.2 InChl

InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1

4.3 InChlKey

XYHOBCMEDLZUMP-UHFFFAOYSA-N

4.4 Canonical SMILES

C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -3.54913 -1.80902 0 0
M  V30 2 C -4.41516 -1.30902 0 0
M  V30 3 N -4.41516 -0.309017 0 0 CHG=1
M  V30 4 C -3.54913 0.190983 0 0
M  V30 5 C -3.54913 1.19098 0 0
M  V30 6 C -4.41516 1.69098 0 0
M  V30 7 C -4.41516 2.69098 0 0
M  V30 8 C -5.28118 3.19098 0 0
M  V30 9 C -6.14721 2.69098 0 0
M  V30 10 C -6.14721 1.69098 0 0
M  V30 11 C -5.28118 1.19098 0 0
M  V30 12 C -5.28118 0.190983 0 0
M  V30 13 O -7.09827 1.38197 0 0
M  V30 14 C -7.68605 2.19098 0 0
M  V30 15 O -7.09827 3 0 0
M  V30 16 C -2.68311 -0.309017 0 0
M  V30 17 C -1.81708 0.190983 0 0
M  V30 18 C -0.951057 -0.309017 0 0
M  V30 19 C -0.951057 -1.30902 0 0
M  V30 20 C -1.81708 -1.80902 0 0
M  V30 21 C -2.68311 -1.30902 0 0
M  V30 22 O 2.22045e-16 -1.61803 0 0
M  V30 23 C 0.587785 -0.809017 0 0
M  V30 24 O 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 21
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 3 12
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 4 16
M  V30 8 2 5 6
M  V30 9 1 6 11
M  V30 10 1 6 7
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 9 15
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 10 13
M  V30 17 2 11 12
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 16 21
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 1 18 24
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 1 19 22
M  V30 27 2 20 21
M  V30 28 1 22 23
M  V30 29 1 23 24
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
白蔹	root of Japanese Ampelopsis	Radix Ampelopsis
白屈菜	Chelidonii Herba	-
瓣蕊唐松草	Petalformed Meadowrue	Thalictrum petaloideum
长距延胡索	Longspur Corydalis	Corydalis longicalcarata
陈冬菜卤汁	Mature Winter-vegetable Spiced Juice	Brassica chinensis
齿瓣延胡索	Toothedpetal Corydalis	Corydalis remota [Syn. Corydalis bulbosa var. typi
大叶唐松草	Faber Meadowrue Equivalent plant: Thalictrum acuti	Thalictrum faberi
地棠草	Japanese Hypecoum	Hypecoum japonicum
东北延胡索	Amur Corydalis Equivalent plant: Corydalis repens	Corydalis ambigua var. amurensis [Syn. Corydalis a
短萼黄连	Shortsepal Goldthread	Coptis chinensis var. brevisepala

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7. 相关靶点

基因靶点	靶点位置	参考文献
CASP1	11q22.3	31336157
NLRP3	1q44	31336157

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8. 相关疾病

疾病名称

疾病类型

参考文献

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