CAS号:19716-60-0-氧化表小檗碱 - Oxyepiberberine-科华智慧

1. 主信息

英文名:	Oxyepiberberine
中文名:	氧化表小檗碱
CAS编号:	19716-60-0
化学分子式：	C₂₀H₁₇NO₅
化学分子量：	351.4 g/mol
SMILES：	COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C5=C(C=C4)OCO5)OC
来源：	-
结构类型：	哌啶类生物碱
其它名称或标识：	16,17-dimethoxy-5,7-dioxa-1-azapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-3(11),4(8),9,12,14,16,18-heptaen-2-one oxyepiberberine

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%	1152	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 43 47 0 0 0 0 0 0 0999 V2000 -4.8923 1.0908 0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0597 -0.9640 -0.1838 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5216 2.3846 0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 -2.1130 0.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 0.3185 -0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 1.2712 0.2492 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 2.4856 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 0.0716 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5247 2.5816 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 0.0973 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 1.3301 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 0.1060 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 1.3561 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9462 -1.0766 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4852 -1.0634 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 -1.0491 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7412 1.3926 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 0.0588 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 -2.2724 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8716 -0.9775 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5031 0.2400 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7073 -1.1159 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 -2.2966 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1690 0.4379 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9865 -2.4338 1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4699 0.1396 -1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5578 2.4607 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 3.3750 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 3.4665 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 2.6869 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 -2.0041 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0227 -2.0185 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2361 2.3460 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 -3.1949 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 -3.2160 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7340 0.9312 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7207 0.5490 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 -2.5913 2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6096 -1.6400 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5677 -3.3597 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 0.9140 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 -0.8527 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5531 0.2253 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 13 2 0 0 0 0 4 20 1 0 0 0 0 4 25 1 0 0 0 0 5 21 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 13 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 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 11 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

16,17-dimethoxy-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,12,14,16,18-heptaen-2-one

4.2 InChl

InChI=1S/C20H17NO5/c1-23-16-8-11-5-6-21-14(13(11)9-17(16)24-2)7-12-3-4-15-19(26-10-25-15)18(12)20(21)22/h3-4,7-9H,5-6,10H2,1-2H3

4.3 InChlKey

PJTYPIGQKDTERS-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C5=C(C=C4)OCO5)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 7.87926 2.69098 0 0
M  V30 2 O 7.01323 3.19098 0 0
M  V30 3 C 6.14721 2.69098 0 0
M  V30 4 C 6.14721 1.69098 0 0
M  V30 5 C 5.28118 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 3.54913 3.19098 0 0
M  V30 10 C 2.68311 2.69098 0 0
M  V30 11 N 2.68311 1.69098 0 0
M  V30 12 C 3.54913 1.19098 0 0
M  V30 13 C 3.54913 0.190983 0 0
M  V30 14 C 2.68311 -0.309017 0 0
M  V30 15 C 1.81708 0.190983 0 0
M  V30 16 C 1.81708 1.19098 0 0
M  V30 17 O 0.951057 1.69098 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 1.11022e-15 -1.61803 0 0
M  V30 23 C -0.587785 -0.809017 0 0
M  V30 24 O 0 -0 0 0
M  V30 25 O 7.01323 1.19098 0 0
M  V30 26 C 7.01323 0.190983 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 1 4 25
M  V30 7 2 5 6
M  V30 8 1 6 12
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 16
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 1 14 21
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 1 15 18
M  V30 22 2 16 17
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 30 1 25 26
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

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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