CAS号:509-80-8-帽柱木碱 - Mitraphylline-科华智慧

1. 主信息

英文名:	Mitraphylline
中文名:	帽柱木碱
CAS编号:	509-80-8
化学分子式：	C₂₁H₂₄N₂O₄
化学分子量：	368.4 g/mol
SMILES：	CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
来源：	钩藤
结构类型：	吲哚类生物碱
其它名称或标识：	methyl (19alpha)-19-methyl-2-oxoformosanan-16-carboxylate mitraphylline

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%	2400	点击购买	2-8°C	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 51 55 0 1 0 0 0 0 0999 V2000 4.7020 -0.5472 -0.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 -1.3462 -2.6326 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 2.7616 0.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 3.1790 -1.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 -2.2783 -0.0268 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.9347 0.2419 -1.8441 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 -0.9656 0.3212 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8568 -1.1014 -0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4425 0.1737 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 -1.3893 -0.0332 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8761 0.0270 0.3221 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1973 -2.5828 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 -2.4800 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 -3.2472 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8312 -0.1286 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -1.5410 0.3632 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9975 -0.7884 -1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8765 1.0350 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 0.6298 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1738 0.0862 1.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1639 -1.5162 1.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 0.6985 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 1.6113 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 2.4448 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1204 1.0746 2.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7092 1.8311 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 4.1176 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -0.8643 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 1.1196 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 0.1586 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 -1.4785 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 0.1254 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 -3.0611 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9068 -2.7156 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8479 -3.4654 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 -2.4470 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 -3.4124 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 -4.2118 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2328 -2.5069 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2308 0.6575 -2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 -0.4930 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2390 -1.6329 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 -0.5617 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6441 -2.3224 2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8998 1.3819 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8142 2.1922 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4054 1.2615 3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4423 2.5938 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9014 4.8019 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 4.2395 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6681 4.3395 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 17 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 24 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

methyl (1S,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate

4.2 InChl

InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1

4.3 InChlKey

JMIAZDVHNCCPDM-DAFCLMLCSA-N

4.4 Canonical SMILES

CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O

4.5 lsomeric SMILES

C[C@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.96135 3.61803 0 0
M  V30 2 C -2.96135 2.61803 0 0
M  V30 3 C -2.09532 2.11803 0 0
M  V30 4 C -1.2293 2.61803 0 0
M  V30 5 N -0.363271 2.11803 0 0
M  V30 6 C 0.587785 2.42705 0 0
M  V30 7 C 1.17557 1.61803 0 0
M  V30 8 C 0.587785 0.809017 0 0
M  V30 9 C -0.363271 1.11803 0 0
M  V30 10 C -1.2293 0.618034 0 0
M  V30 11 C -2.09532 1.11803 0 0
M  V30 12 C -2.96135 0.618034 0 0
M  V30 13 C -3.82737 1.11803 0 0
M  V30 14 O -3.82737 2.11803 0 0
M  V30 15 C -2.96135 -0.381966 0 0
M  V30 16 O -3.82737 -0.881966 0 0
M  V30 17 O -2.09532 -0.881966 0 0
M  V30 18 C -2.09532 -1.88197 0 0
M  V30 19 C 1.53884 0.5 0 0
M  V30 20 C 2.40487 1 0 0
M  V30 21 C 3.27089 0.5 0 0
M  V30 22 C 3.27089 -0.5 0 0
M  V30 23 C 2.40487 -1 0 0
M  V30 24 C 1.53884 -0.5 0 0
M  V30 25 N 0.587785 -0.809017 0 0
M  V30 26 C 0 -0 0 0
M  V30 27 O -1 -1.66533e-16 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 14
M  V30 3 1 2 3
M  V30 4 1 3 11
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 9
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 26
M  V30 12 1 8 9
M  V30 13 1 8 19
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 12 15
M  V30 19 1 13 14
M  V30 20 2 15 16
M  V30 21 1 15 17
M  V30 22 1 17 18
M  V30 23 1 19 24
M  V30 24 2 19 20
M  V30 25 1 20 21
M  V30 26 2 21 22
M  V30 27 1 22 23
M  V30 28 2 23 24
M  V30 29 1 24 25
M  V30 30 1 25 26
M  V30 31 2 26 27
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
白钩藤	White Gambirplant	Uncaria sessilifructus [Syn. Nauclea sessilifructu
北越钩藤	North Viet-Nam Gambirplant	Uncaria homomalla
秘鲁钩藤	Una de Gato (Cat’s Claw)	Uncaria tomentosa
长春花	Madagascar Periwinkle	Catharanthus roseus
长话钩藤	Longflower Gambirplant	Uncaria longiflora
大叶帽柱木	Abura Mitragyna	Mitragyna macrophylla
东方钩藤	Oriental Gambirplant	Uncaria orientalis
端绒毛钩藤	Velutinous Gambirplant	Uncaria veluntina
儿茶钩藤	Gambier Gambirplant	Uncaria gambir
非洲钩藤	African Gambirplant	Uncaria africana

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