CAS号:522-97-4-四氢小檗碱 - Canadine-科华智慧

1. 主信息

英文名:	Canadine
中文名:	四氢小檗碱
CAS编号:	522-97-4
化学分子式：	C₂₀H₂₁NO₄
化学分子量：	339.4 g/mol
SMILES：	COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC
来源：	延胡索尼泊尔黄堇土元胡小果十大功劳
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	canadine canadine hydrochloride canadine, (+-)-isomer canadine, (R)-isomer canadine, (S)-isomer

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%	288	点击购买	2-8℃	现货	-
科华智慧	1g	95%	208	点击购买	2-8℃	现货	-
科华智慧	5g	95%	544	点击购买	2-8℃	现货	-
科华智慧	25g	95%	1600	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 50 0 1 0 0 0 0 0999 V2000 -5.0412 2.0815 0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1818 0.0665 -0.2848 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -1.4171 0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 0.8335 -0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 -1.3731 -0.0626 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.5699 -0.1325 0.4192 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1230 1.0587 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0831 -0.1142 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 -2.5677 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4762 -1.4400 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 -2.5888 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7708 -1.3063 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6302 0.9914 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2791 -0.2151 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8225 1.0638 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1619 -1.3005 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 -0.2616 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 2.1248 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1896 1.0307 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8405 -0.1176 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 0.8743 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7837 2.0657 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3019 1.4645 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2001 -1.9694 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4338 1.1483 1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -0.0483 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 1.9987 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1862 1.1029 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 -2.5933 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 -3.4764 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -2.3161 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 -1.5672 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 -3.4341 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 -2.7431 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 1.9856 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 -2.2029 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 3.0601 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 2.9537 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7374 1.9933 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9778 1.5644 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 -1.6700 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1299 -3.0593 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2341 -1.6858 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1238 0.4534 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2091 2.1775 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 1.0537 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 20 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 25 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene

4.2 InChl

InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3

4.3 InChlKey

VZTUIEROBZXUFA-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 -0.5 0 0
M  V30 2 O 1.73205 -1.11022e-15 0 0
M  V30 3 C 0.866025 -0.5 0 0
M  V30 4 C 0.866025 -1.5 0 0
M  V30 5 C -1.66533e-15 -2 0 0
M  V30 6 C -0.866025 -1.5 0 0
M  V30 7 C -1.73205 -2 0 0
M  V30 8 C -1.73205 -3 0 0
M  V30 9 C -2.59808 -3.5 0 0
M  V30 10 C -3.4641 -3 0 0
M  V30 11 C -4.33013 -3.5 0 0
M  V30 12 C -4.33013 -4.5 0 0
M  V30 13 C -3.4641 -5 0 0
M  V30 14 C -2.59808 -4.5 0 0
M  V30 15 C -1.73205 -5 0 0
M  V30 16 C -0.866025 -4.5 0 0
M  V30 17 N -0.866025 -3.5 0 0
M  V30 18 C -2.44249e-15 -3 0 0
M  V30 19 O -5.28118 -4.80902 0 0
M  V30 20 C -5.86897 -4 0 0
M  V30 21 O -5.28118 -3.19098 0 0
M  V30 22 C -0.866025 -0.5 0 0
M  V30 23 C 0 -0 0 0
M  V30 24 O 1.73205 -2 0 0
M  V30 25 C 1.73205 -3 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 23
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 24
M  V30 7 1 5 18
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 22
M  V30 11 1 7 8
M  V30 12 1 8 17
M  V30 13 1 8 9
M  V30 14 1 9 14
M  V30 15 2 9 10
M  V30 16 1 10 11
M  V30 17 1 11 21
M  V30 18 2 11 12
M  V30 19 1 12 13
M  V30 20 1 12 19
M  V30 21 2 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 2 22 23
M  V30 29 1 24 25
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
白茅根	Golden-seal	Hydrastis canadensis
毒花椒	Venenous Pricklyash	Zanthoxylum veneficium
断刺花椒	Shortspine Pricklyash	Zanthoxylum brachyacanthum
钩藤	Gambir Plant	Ramulus Uncariae cum Uncis
贯叶金丝桃	Herbahypericiperforati	-
黄柏	Amur Corktree Equivalent plant: Phellodendron chin	Phellodendron amurense
加拿大红豆杉	Canadian Yew	Taxus canadensis
蛇果黄堇	Snakefruit Corydalis	Corydalis ophiocarpa
石榴皮	Pomegrate Rind	Pericarpium Grati
延胡索	Corydalis tuber	Rhizoma Corydalis

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