CAS号:25459-91-0-去亚甲基小檗碱 - Demethyleneberberine-科华智慧

1. 主信息

英文名:	Demethyleneberberine
中文名:	去亚甲基小檗碱
CAS编号:	25459-91-0
化学分子式：	C₁₉H₁₈NO₄+
化学分子量：	324.3 g/mol
SMILES：	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)O)OC
来源：	-
结构类型：	-
其它名称或标识：	demethyleneberberine demethyleneberberine 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	10mg	HPLC≥96%	720	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 42 45 0 0 0 0 0 0 0999 V2000 3.9679 1.5427 -0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0792 -2.4400 -0.3088 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4621 -0.0692 0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5585 -0.6419 0.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 1.1572 -0.2734 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0159 2.3639 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 -0.0500 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 2.4031 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 -0.0767 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9989 1.1181 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 1.2831 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 0.1998 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 -1.1674 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -1.0538 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 -1.2639 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 1.1122 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 0.3334 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -2.1555 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 -1.2651 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 -0.0789 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2021 -0.7681 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6345 -2.0117 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2285 2.3779 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2185 -0.8493 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2754 2.2953 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 3.2595 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 3.2634 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 2.5122 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 2.2761 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4312 -2.1348 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -2.2125 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9353 2.0448 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8228 -3.1363 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 -2.8751 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0333 -2.2580 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7674 0.8419 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 2.5799 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6285 3.3278 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 1.9158 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0510 -1.8704 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2915 -0.7035 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8696 -0.1282 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 35 1 0 0 0 0 3 20 1 0 0 0 0 3 36 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 11 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 29 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 15 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 2 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 34 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 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

9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol

4.2 InChl

InChI=1S/C19H17NO4/c1-23-18-4-3-11-7-15-13-9-17(22)16(21)8-12(13)5-6-20(15)10-14(11)19(18)24-2/h3-4,7-10,22H,5-6H2,1-2H3/p+1

4.3 InChlKey

HVTCKKMWZDDWOY-UHFFFAOYSA-O

4.4 Canonical SMILES

COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)O)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 -1 0 0
M  V30 2 O 5.19615 -3.60822e-16 0 0
M  V30 3 C 4.33013 0.5 0 0
M  V30 4 C 3.4641 -3.88578e-16 0 0
M  V30 5 C 2.59808 0.5 0 0
M  V30 6 C 1.73205 -4.16334e-16 0 0
M  V30 7 N 0.866025 0.5 0 0 CHG=1
M  V30 8 C 0.866025 1.5 0 0
M  V30 9 C 1.73205 2 0 0
M  V30 10 C 2.59808 1.5 0 0
M  V30 11 C 3.4641 2 0 0
M  V30 12 C 4.33013 1.5 0 0
M  V30 13 C 4.80741e-16 2 0 0
M  V30 14 C 2.49747e-15 3 0 0
M  V30 15 C -0.866025 3.5 0 0
M  V30 16 C -1.73205 3 0 0
M  V30 17 C -1.73205 2 0 0
M  V30 18 C -0.866025 1.5 0 0
M  V30 19 C -0.866025 0.5 0 0
M  V30 20 C 0 0 0 0
M  V30 21 O -2.59808 3.5 0 0
M  V30 22 O -0.866025 4.5 0 0
M  V30 23 O 3.4641 -1 0 0
M  V30 24 C 2.59808 -1.5 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 12
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 23
M  V30 7 1 5 10
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 20
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 13
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 2 11 12
M  V30 17 1 13 18
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 15 22
M  V30 22 1 16 17
M  V30 23 1 16 21
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 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

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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