CAS号:24697-74-3-盐酸益母草碱 - Leonurine-科华智慧

1. 主信息

英文名:	Leonurine
中文名:	盐酸益母草碱
CAS编号:	24697-74-3
化学分子式：	C₁₄H₂₁N₃O₅
化学分子量：	311.33 g/mol
SMILES：	COC1=CC(=CC(=C1O)OC)C(=O)OCCCCN=C(N)N
来源：	-
结构类型：	-
其它名称或标识：	4-guanidino-n-butyl syringate leonurine SCM-198 SCM198

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%	200	点击购买	2-8℃	现货	-
科华智慧	1g	≥95%	960	点击购买	2-8℃	现货	-
科华智慧	5g	≥95%	2240	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 43 43 0 0 0 0 0 0 0999 V2000 0.4720 0.9968 -0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 -2.6005 -1.1515 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 0.7248 1.2992 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0635 -1.8053 0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 2.9048 -0.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -0.1303 0.5501 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4527 -1.1662 -0.3175 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6046 -1.7867 1.7051 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 0.8438 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 1.6219 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6548 1.7768 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3846 0.7064 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8545 0.7639 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 1.6897 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 1.1871 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7619 -0.4905 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8477 -1.3598 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 0.3176 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0021 -0.9558 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4570 -0.9652 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2593 -3.6488 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1976 1.3757 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8485 0.2088 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 0.1617 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1458 2.2684 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 2.2764 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6115 2.3795 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 2.4445 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2825 1.3295 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 0.0841 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0422 2.1767 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -0.8172 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8560 -2.6221 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2955 -4.5804 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 -3.7672 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 -3.4470 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5680 0.7119 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8052 2.2982 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0294 1.6302 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4971 -0.6427 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1830 -1.8525 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3722 -2.4459 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9471 -1.7551 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 3 22 1 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 5 14 2 0 0 0 0 6 12 1 0 0 0 0 6 20 2 0 0 0 0 7 20 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 20 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

4-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxybenzoate

4.2 InChl

InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17)

4.3 InChlKey

WNGSUWLDMZFYNZ-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1O)OC)C(=O)OCCCCN=C(N)N

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 -0.5 0 0
M  V30 2 O 1.73205 -5.55112e-16 0 0
M  V30 3 C 0.866025 -0.5 0 0
M  V30 4 C 0.866025 -1.5 0 0
M  V30 5 C 1.11022e-16 -2 0 0
M  V30 6 C -0.866025 -1.5 0 0
M  V30 7 C -0.866025 -0.5 0 0
M  V30 8 C -0 -0 0 0
M  V30 9 O -8.88178e-16 1 0 0
M  V30 10 O -1.73205 -0 0 0
M  V30 11 C -2.59808 -0.5 0 0
M  V30 12 C 4.44089e-16 -3 0 0
M  V30 13 O -0.866025 -3.5 0 0
M  V30 14 O 0.866025 -3.5 0 0
M  V30 15 C 0.866025 -4.5 0 0
M  V30 16 C 2.22045e-15 -5 0 0
M  V30 17 C 3.55271e-15 -6 0 0
M  V30 18 C -0.866025 -6.5 0 0
M  V30 19 N -0.866025 -7.5 0 0
M  V30 20 C -1.73205 -8 0 0
M  V30 21 N -2.59808 -7.5 0 0
M  V30 22 N -1.73205 -9 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 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 12
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 10
M  V30 11 1 8 9
M  V30 12 1 10 11
M  V30 13 2 12 13
M  V30 14 1 12 14
M  V30 15 1 14 15
M  V30 16 1 15 16
M  V30 17 1 16 17
M  V30 18 1 17 18
M  V30 19 1 18 19
M  V30 20 2 19 20
M  V30 21 1 20 21
M  V30 22 1 20 22
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
蚕沙	Bombyx Mori L.	-
草果	Tsaoko	Fructus tsaoko
茺蔚子	Motherwort Fruit	Fructus Leonuri
干地黄	Adhesive Rehmannia Dried Root	Rehmannia glutinosa [Syn. Rehmannia glutinosa f. h
梅花	Plum Flower	Flos Mume
肉苁蓉	Desertliving Cistanche	Herba Cistanches
桑叶	Mulberry Leaf	Folium Mori
沙棘	fruit of seabuckthorn	fructus hippophae
柿蒂	calyx and receptacle of a Persimmon	Calyx Kaki
细叶益母草	Siberian Motherwort	Leonurus sibiricus

回顶

7. 相关靶点

基因靶点	靶点位置	参考文献
AGT	1q42.2	23127783
MAPK1	22q11.22	23127783
MAPK3	16p11.2	23127783
MMP2	16q12.2	23127783
MMP9	20q13.12	23127783
NOX4	11q14.3	23127783

回顶

8. 相关疾病

疾病名称	疾病类型	参考文献
Fibrosis	phenotype	23127783
Myocardial Infarction	disease	23127783

回顶