CAS号:3621-36-1-非洲防己碱 - Columbamine-科华智慧

1. 主信息

英文名:	Columbamine
中文名:	非洲防己碱
CAS编号:	3621-36-1
化学分子式：	C₂₀H₂₀NO₄+
化学分子量：	338.4 g/mol
SMILES：	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)O)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	columbamine

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%	850	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 45 48 0 0 0 0 0 0 0999 V2000 4.2157 1.6222 0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1730 -0.2723 -0.1143 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7425 -2.5188 0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8568 -0.5738 -0.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 1.1414 0.1209 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7866 2.3613 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 2.2410 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5124 -0.1003 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7367 0.9770 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9866 -0.1609 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 1.2986 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3276 -1.2241 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2639 0.2109 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 -1.0798 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1366 0.9305 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 -1.3279 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 0.3764 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8135 -0.2407 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0952 -1.3673 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5809 -2.1869 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5035 -0.7307 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 -2.0115 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 2.1259 1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8309 0.9276 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4886 -0.4178 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 3.2371 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 2.4435 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 2.2014 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6439 3.1188 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7469 2.3224 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 -2.2227 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 1.8432 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 -2.2290 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 -3.1965 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 -2.8798 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6998 -2.3687 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 2.1434 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8622 3.1491 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 1.5217 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5650 1.2086 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6606 1.7409 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9064 0.7218 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3303 -1.3068 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -0.2931 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1081 0.4704 -1.8186 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 18 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 36 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 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 12 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 13 2 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 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 34 1 0 0 0 0 21 22 1 0 0 0 0 22 35 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 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 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

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

4.2 InChl

InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1

4.3 InChlKey

YYFOFDHQVIODOQ-UHFFFAOYSA-O

4.4 Canonical SMILES

COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)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 25 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 -1 0 0
M  V30 2 O 5.19615 6.38378e-16 0 0
M  V30 3 C 4.33013 0.5 0 0
M  V30 4 C 3.4641 2.77556e-16 0 0
M  V30 5 C 2.59808 0.5 0 0
M  V30 6 C 1.73205 -8.32667e-17 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 9.61481e-17 2 0 0
M  V30 14 C 1.44222e-16 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 C -3.4641 3 0 0
M  V30 23 O -0.866025 4.5 0 0
M  V30 24 O 3.4641 -1 0 0
M  V30 25 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 24
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 23
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 21 22
M  V30 28 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
白屈菜	Chelidonii Herba	-
番荔枝	Custard Apple	Annona squamosa
功劳木	Stem of Leatherleaf Mahonia	Caulis Mahoniae
枸杞子	fruit of Chinese Wolfberry	Fructus Lycii
钩藤	Gambir Plant	Ramulus Uncariae cum Uncis
关黄柏	Phellodendri Amurensis Cortex	-
贯叶金丝桃	Herbahypericiperforati	-
广藿香	Pogostemon Cablin (Blanco) Benth.	-
华南功劳木	Japanese Mahonia	Mahonia japonica
华南功劳叶	Japanese Mahonia Leaf	Mahonia japonica

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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