CAS号:549-21-3-氧化小檗碱 - Oxyberberine-科华智慧

1. 主信息

英文名:	Oxyberberine
中文名:	氧化小檗碱
CAS编号:	549-21-3
化学分子式：	C₂₀H₁₇NO₅
化学分子量：	351.4 g/mol
SMILES：	COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)OC
来源：	-
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	8-oxoberberine JKL 1073A JKL-1073A JKL1073A

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%	691	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 -6.2515 -0.0162 -0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1297 -2.1008 0.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0577 2.3685 0.5007 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 1.2560 0.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6979 -1.0561 -0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 1.2192 0.2261 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7549 2.4261 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9894 2.4868 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6218 0.0037 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 1.2307 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 0.0020 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 1.3273 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0759 -1.1240 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 0.0857 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 -1.1097 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1970 1.2856 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 -1.1610 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 0.1172 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2573 -1.0703 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 0.1122 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2649 -2.2821 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3350 -1.0608 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6602 -2.2561 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3919 -1.4257 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 2.0455 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3432 -1.3037 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 3.3215 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0321 2.4173 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 2.5684 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 3.3722 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -2.0777 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 2.2198 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4232 -2.1221 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 -3.2249 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 -3.1729 -0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9270 -1.8920 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9861 -1.5507 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8077 2.1726 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4916 1.5813 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9830 3.0309 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0883 -2.3011 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0632 -0.5446 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4241 -1.2552 0.8947 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 19 1 0 0 0 0 2 24 1 0 0 0 0 3 12 2 0 0 0 0 4 20 1 0 0 0 0 4 25 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 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 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 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 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 14 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 34 1 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-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one

4.2 InChl

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

4.3 InChlKey

ZHYQCBCBTQWPLC-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2=O)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 -1.19098 0 0
M  V30 10 C -3.54913 -0.190983 0 0
M  V30 11 C -2.68311 0.309017 0 0
M  V30 12 C -1.81708 -0.190983 0 0
M  V30 13 C -0.951057 0.309017 0 0
M  V30 14 C -0.951057 1.30902 0 0
M  V30 15 C -1.81708 1.80902 0 0
M  V30 16 C -2.68311 1.30902 0 0
M  V30 17 C -3.54913 1.80902 0 0
M  V30 18 C -4.41516 1.30902 0 0
M  V30 19 N -4.41516 0.309017 0 0
M  V30 20 C -5.28118 -0.190983 0 0
M  V30 21 O -6.14721 0.309017 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 1 5 20
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 9
M  V30 11 2 7 8
M  V30 12 2 9 10
M  V30 13 1 10 19
M  V30 14 1 10 11
M  V30 15 1 11 16
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 1 13 24
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 1 14 22
M  V30 22 2 15 16
M  V30 23 1 16 17
M  V30 24 1 17 18
M  V30 25 1 18 19
M  V30 26 1 19 20
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
黄连	rhizome of Chinese Goldthread	Rhizoma Coptidis
橘络	Citri Fructus Retinervus	-
马尾莲	root and rhizome of Manyleaf Meadowrue	Radix et Rhizoma Thalictri
小檗	Amur Barberry	Berberis amurensis

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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