CAS号:87-52-5-芦竹碱 - Gramine-科华智慧

1. 主信息

英文名:	Gramine
中文名:	芦竹碱
CAS编号:	87-52-5
化学分子式：	C₁₁H₁₄N₂
化学分子量：	174.24 g/mol
SMILES：	CN(C)CC1=CNC2=CC=CC=C21
来源：	-
结构类型：	查耳酮类/二氢查耳酮类
其它名称或标识：	3-(dimethylaminomethyl)indole gramine

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%	50	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 27 28 0 0 0 0 0 0 0999 V2000 2.6605 -0.5619 0.3449 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 2.0253 -0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6448 0.4403 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 -0.1836 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 -0.2377 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 0.8329 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 1.7982 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 -1.5198 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8585 0.5790 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 0.6562 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -1.2859 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3926 -1.7888 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2792 -0.7541 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6802 -1.1573 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 0.3943 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 2.6261 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 2.9362 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 -2.3389 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 1.3839 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6738 0.4297 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 1.0726 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 1.4261 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5589 -0.6897 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 -2.2131 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 -1.5788 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 -2.8175 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3145 -0.9857 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-(1H-indol-3-yl)-N,N-dimethylmethanamine

4.2 InChl

InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3

4.3 InChlKey

OCDGBSUVYYVKQZ-UHFFFAOYSA-N

4.4 Canonical SMILES

CN(C)CC1=CNC2=CC=CC=C21

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.90735 0.72484 0 0
M  V30 2 N 2.23822 1.46799 0 0
M  V30 3 C 2.54724 2.41904 0 0
M  V30 4 C 1.26007 1.26007 0 0
M  V30 5 C 0.951057 0.309017 0 0
M  V30 6 C 1.53884 -0.5 0 0
M  V30 7 N 0.951057 -1.30902 0 0
M  V30 8 C -1.27676e-15 -1 0 0
M  V30 9 C -0.866025 -1.5 0 0
M  V30 10 C -1.73205 -1 0 0
M  V30 11 C -1.73205 2.10942e-15 0 0
M  V30 12 C -0.866025 0.5 0 0
M  V30 13 C -0 -0 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 2 4
M  V30 4 1 4 5
M  V30 5 1 5 13
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 13
M  V30 10 2 8 9
M  V30 11 1 9 10
M  V30 12 2 10 11
M  V30 13 1 11 12
M  V30 14 2 12 13
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
菝葜	Smilax Chi	-
刺蒺藜	Puncturevine Caltrap	Tribulus terrestris
盾叶薯蓣	Peltate Ya m	Dioscorea zingiberensis
红花槭	Red Maple	Acer rubrum
继木	Chinese Loropetalum	Loropetalum chinense
橘叶	tangerine leaf	folium citri tangerie
款冬花	flower bud of common coltsfoot	flos farfarae
芦竹根	Giantreed Rhizome	Arundo donax
麦芽	Germited Barley	Fructus Hordei Germitus
绵萆薢	Dioscoreae Septemlo Bae Rhizoma	-

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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