CAS号:483-15-8-二氢小檗碱 - Dihydroberberine-科华智慧

1. 主信息

英文名:	Dihydroberberine
中文名:	二氢小檗碱
CAS编号:	483-15-8
化学分子式：	C₂₀H₁₉NO₄
化学分子量：	337.4 g/mol
SMILES：	COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2)OCO5)OC
来源：	-
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	dihydroberberine dihydroberberine hydrochloride

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	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 44 48 0 1 0 0 0 0 0999 V2000 -5.0274 -2.0193 -0.5563 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1670 -0.0292 0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3609 1.4521 -0.1814 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8022 -0.8906 -0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 1.3433 -0.0472 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.7097 2.5799 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 0.0823 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 2.4712 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 1.5151 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 0.0567 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7239 1.2374 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 0.2249 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6424 -1.0112 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 -1.0585 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7863 -1.0761 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 1.2629 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7028 0.2600 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1645 -1.0114 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8150 0.1227 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 -2.1928 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4403 -0.9205 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 -2.1455 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2948 -1.3900 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6619 1.9170 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 -0.7806 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 2.7558 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 3.4413 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5476 3.3723 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6381 2.4029 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8672 2.1946 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7296 1.9781 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 -2.0409 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 -1.9936 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 2.1552 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 -3.1593 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 -3.0697 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8977 -1.3965 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8155 -1.9726 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 1.8079 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5205 1.3684 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9248 2.9765 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2248 -1.6435 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 0.1456 1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5386 -0.7601 1.0713 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 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 34 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 35 1 0 0 0 0 21 22 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 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-heptaene

4.2 InChl

InChI=1S/C20H19NO4/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/h3-4,7-9H,5-6,10-11H2,1-2H3

4.3 InChlKey

FZAGOOYMTPGPGF-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2)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 25 29 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 1.11022e-16 -1.61803 0 0
M  V30 22 C -0.587785 -0.809017 0 0
M  V30 23 O 0 -0 0 0
M  V30 24 O 7.01323 1.19098 0 0
M  V30 25 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 24
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 23
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 1 14 21
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 1 21 22
M  V30 28 1 22 23
M  V30 29 1 24 25
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