CAS号:442-51-3-去氢骆驼蓬碱 - Harmine-科华智慧

1. 主信息

英文名:	Harmine
中文名:	去氢骆驼蓬碱
CAS编号:	442-51-3
化学分子式：	C₁₃H₁₂N₂O
化学分子量：	212.25 g/mol
SMILES：	CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC
来源：	骆驼蓬
结构类型：	吲哚类生物碱
其它名称或标识：	9H-Pyrido(3,4-b)indole, 7-methoxy-1-methyl- Banisterine Harmine Leucoharmine Telepathine

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%	64	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 28 30 0 0 0 0 0 0 0999 V2000 -4.3272 0.1149 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4095 1.3213 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8504 -0.0073 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2638 -0.8053 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 -0.7768 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 0.5626 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 0.5181 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8897 0.9453 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -1.8383 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 -1.7618 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.1789 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5852 -1.5097 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 -1.3073 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3363 2.3663 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6854 1.4949 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 2.3317 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -2.8810 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 1.9141 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 -2.8211 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 -2.3080 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3017 -2.0155 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 2.4366 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 2.8818 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 2.8810 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 2.0000 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7794 1.5443 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3446 2.0007 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 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 8 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-methoxy-1-methyl-9H-pyrido[3,4-b]indole

4.2 InChl

InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3

4.3 InChlKey

BXNJHAXVSOCGBA-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 3.32027 -1.00589 0 0
M  V30 2 C 3.32047 -0.000661728 0 0
M  V30 3 N 4.15031 0.478293 0 0
M  V30 4 C 4.1505 1.43703 0 0
M  V30 5 C 3.32085 1.91632 0 0
M  V30 6 C 2.49051 1.43736 0 0
M  V30 7 C 2.49032 0.478624 0 0
M  V30 8 N 1.66048 -0.000330914 0 0
M  V30 9 C 0.830338 0.478954 0 0
M  V30 10 C 0.830529 1.43769 0 0
M  V30 11 C 0.00038203 1.91698 0 0
M  V30 12 C -0.829458 1.43802 0 0
M  V30 13 C -0.829649 0.479285 0 0
M  V30 14 C 0 0 0 0
M  V30 15 O -1.65953 0.000406057 0 0
M  V30 16 C -1.18065 -0.829477 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 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 1 6 10
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 1 9 14
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 13 15
M  V30 18 1 15 16
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
白蒺藜	Tribulus fruit	Fructus Tribuli
刺蒺藜	Puncturevine Caltrap	Tribulus terrestris
醋柳果	Seabuckthorn Fruit Equivalent plant: Hippophae rha	Hippophae rhamnoides
杜仲叶	Eucommiae Folium	-
粉红色西番莲	May-apple	Passiflora incarnata
钩藤	Gambir Plant	Ramulus Uncariae cum Uncis
鬼箭羽	twig of Winged Euonymus	Ramulus Euonymi
荷叶	Lotus leaf	Folium Nelumbinis
鸡蛋果	Passionfruit	Passiflora edulis
蒺藜	Puncturevine Caltrop Fruit	Fructus Tribuli

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7. 相关靶点

基因靶点	靶点位置	参考文献
CDKL5	Xp22.13	32032735
DYRK1A	21q22.13	25751815
DYRK1A	21q22.13	32032735

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8. 相关疾病

疾病名称	疾病类型	参考文献
Diabetes	disease	25751815

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