CAS号:483-04-5-阿马碱 - Ajmalicine-科华智慧

1. 主信息

英文名:	Ajmalicine
中文名:	阿马碱
CAS编号:	483-04-5
化学分子式：	C₂₁H₂₄N₂O₃
化学分子量：	352.4 g/mol
SMILES：	CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45
来源：	-
结构类型：	-
其它名称或标识：	19-epiajmalicine ajmalicine ajmalicine hydrochloride ajmalicine, (19alpha,20alpha)-isomer ajmalicine, (19beta)-isomer

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	25mg	HPLC≥98%	960	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 50 54 0 1 0 0 0 0 0999 V2000 -4.7565 -1.0400 0.8789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 2.6341 -0.8069 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7700 2.9995 1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 -1.9646 0.0405 N 0 0 1 0 0 0 0 0 0 0 0 0 2.1838 1.0330 -0.4032 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 -1.4829 0.3310 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2196 -0.0655 -0.2554 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2296 -0.6166 -0.5475 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7787 0.3994 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -2.4489 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8569 -1.9493 0.2111 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6527 -0.2208 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0227 -2.9373 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6711 -1.0960 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 -2.5524 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3141 0.8080 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8685 -0.3406 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3595 -2.1811 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4389 0.2931 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 0.9912 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2256 2.2685 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2071 -0.6545 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 2.0235 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 0.3693 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8005 1.6871 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 4.0437 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -1.4186 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 -0.1070 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0964 -0.6705 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6235 0.5279 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 1.3723 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 -3.4390 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 -2.5514 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9525 -2.9020 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0668 -3.0013 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 -3.9392 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1861 -3.1427 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -2.7920 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6718 1.8699 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4037 -2.5130 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 -1.2622 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7718 -2.9440 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2497 0.8762 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5031 -1.6774 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2015 3.0501 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1940 0.1320 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 2.4666 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 4.5332 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 4.2016 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 4.4670 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 21 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

4.2 InChl

InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1

4.3 InChlKey

GRTOGORTSDXSFK-XJTZBENFSA-N

4.4 Canonical SMILES

CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45

4.5 lsomeric SMILES

C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.91218 -2.39698 0 0
M  V30 2 C 5.03247 -2.90502 0 0
M  V30 3 C 4.19387 -2.42098 0 0
M  V30 4 C 4.19375 -1.45271 0 0
M  V30 5 N 3.35514 -0.968674 0 0
M  V30 6 C 3.35508 0.000203067 0 0
M  V30 7 C 2.51654 0.484339 0 0
M  V30 8 C 1.67754 0.000101534 0 0
M  V30 9 C 1.6776 -0.968776 0 0
M  V30 10 C 2.51665 -1.45291 0 0
M  V30 11 C 2.51677 -2.42118 0 0
M  V30 12 C 3.35538 -2.90522 0 0
M  V30 13 C 3.35549 -3.87349 0 0
M  V30 14 C 4.1941 -4.35753 0 0
M  V30 15 O 5.03259 -3.87329 0 0
M  V30 16 C 2.47579 -4.38153 0 0
M  V30 17 O 1.59597 -3.8737 0 0
M  V30 18 O 2.47591 -5.39739 0 0
M  V30 19 C 1.59621 -5.90543 0 0
M  V30 20 N 0.839111 -1.45301 0 0
M  V30 21 C 5.86416e-05 -0.968877 0 0
M  V30 22 C -0.838935 -1.45312 0 0
M  V30 23 C -1.67748 -0.968979 0 0
M  V30 24 C -1.67754 -0.000101534 0 0
M  V30 25 C -0.839052 0.484136 0 0
M  V30 26 C 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 15
M  V30 3 1 2 3
M  V30 4 1 3 12
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 10
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 2 8 9
M  V30 13 1 9 10
M  V30 14 1 9 20
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 2 13 14
M  V30 19 1 13 16
M  V30 20 1 14 15
M  V30 21 2 16 17
M  V30 22 1 16 18
M  V30 23 1 18 19
M  V30 24 1 20 21
M  V30 25 1 21 26
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 2 25 26
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
长春花	Madagascar Periwinkle	Catharanthus roseus
东方钩藤	Oriental Gambirplant	Uncaria orientalis
非洲钩藤	African Gambirplant	Uncaria africana
光亮萝芙木	Shining Devilpepper	Rauwolfia nitida
萝芙木	Common Devilpepper Equivalent plant: Rauvolfia ver	Rauvolfia verticillata
椭圆钩藤	Elliptic Gambirplant	Uncaria elliptica
印度萝芙木	Java Devilpepper	Rauwolfia serpentina
云南萝芙木	Yunnan Devilpepper	Rauvolfia yunnanensis

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