CAS号:486-86-2-N-甲基野靛碱 - N-Methylcytisine-科华智慧

1. 主信息

英文名:	N-Methylcytisine
中文名:	N-甲基野靛碱
CAS编号:	486-86-2
化学分子式：	C₁₂H₁₆N₂O
化学分子量：	204.27 g/mol
SMILES：	CN1CC2CC(C1)C3=CC=CC(=O)N3C2
来源：	苦参
结构类型：	其他生物碱类
其它名称或标识：	N-methyl-cytisine N-methylcytisine N-methylcytisine, monohydrochloride, (1S)-isomer N-methylcytisine, monohydroiodide, (1R-cis)-isomer

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%	576	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 31 33 0 1 0 0 0 0 0999 V2000 2.4870 1.9693 0.7155 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0283 -0.2066 0.9923 N 0 0 2 0 0 0 0 0 0 0 0 0 0.8542 0.5345 -0.1554 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4621 1.3288 -0.9070 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8826 -1.0461 -1.0636 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3921 0.1480 -1.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4181 1.0051 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 -1.3539 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 1.6651 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 -0.7721 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 -1.7751 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9848 -0.5081 2.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 0.8413 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6841 -1.5295 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 -0.3007 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8657 2.2040 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 -1.9169 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 0.3690 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3828 -0.0655 -2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 1.8592 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 0.8974 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8391 -1.6408 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 -2.2194 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4575 2.2545 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0746 2.3092 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 -2.7980 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 0.3291 2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 -1.3775 2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 -0.7149 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -2.3712 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0267 -0.1013 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,9S)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

4.2 InChl

InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1

4.3 InChlKey

CULUKMPMGVXCEI-VHSXEESVSA-N

4.4 Canonical SMILES

CN1CC2CC(C1)C3=CC=CC(=O)N3C2

4.5 lsomeric SMILES

CN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 17 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.28319 2.19637 0 0
M  V30 2 N 1.52214 1.75718 0 0
M  V30 3 C 1.52192 0.878278 0 0
M  V30 4 C 0.760847 0.439073 0 0
M  V30 5 C -9.82225e-06 0.87877 0 0
M  V30 6 C 0.00011213 1.75731 0 0
M  V30 7 C 0.761188 2.19652 0 0
M  V30 8 C -0.760735 1.31824 0 0
M  V30 9 C -1.52151 1.75788 0 0
M  V30 10 C -2.28264 1.31885 0 0
M  V30 11 C -2.28299 0.440172 0 0
M  V30 12 C -1.52221 0.000531747 0 0
M  V30 13 O -1.52256 -0.878147 0 0
M  V30 14 N -0.761086 0.439565 0 0
M  V30 15 C 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 15
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 6 8
M  V30 10 1 8 14
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 2 10 11
M  V30 14 1 11 12
M  V30 15 2 12 13
M  V30 16 1 12 14
M  V30 17 1 14 15
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