CAS号:304-21-2-骆驼蓬碱 - Harmaline-科华智慧

1. 主信息

英文名:	Harmaline
中文名:	骆驼蓬碱
CAS编号:	304-21-2
化学分子式：	C₁₃H₁₄N₂O
化学分子量：	214.26 g/mol
SMILES：	CC1=NCCC2=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：	3H-Pyrido(3,4-b)indole, 4,9-dihydro-7-methoxy-1-methyl- Dihydroharmine Harmaline Harmidine

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%	216	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 30 32 0 0 0 0 0 0 0999 V2000 4.3256 0.1130 -0.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 1.3265 -0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8634 0.0614 -0.1345 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 -0.7622 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5397 0.5554 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 -1.8171 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2665 -0.8069 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 0.5192 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 -1.3378 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9255 0.9392 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 -1.8375 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0622 0.8611 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 -0.1790 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 2.3825 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 -1.5078 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6832 1.4901 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 -2.7540 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3712 -2.0148 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 2.3356 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3994 -1.4234 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3063 -1.9960 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 -2.8779 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 1.9110 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 2.7317 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3724 2.5062 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 2.9883 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -2.3041 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3597 2.0508 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 1.9391 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 1.5386 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3

4.3 InChlKey

RERZNCLIYCABFS-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=NCCC2=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 1 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

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
粉红色西番莲	May-apple	Passiflora incarnata
鸡蛋果	Passionfruit	Passiflora edulis
骆驼蓬	Common Peganum	Peganum harmala
骆驼蓬子	Common Peganum Seed	Peganum harmala

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型