CAS号:17659-49-3-消旋山莨菪碱 - 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate-科华智慧

1. 主信息

英文名:	6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate
中文名:	消旋山莨菪碱
CAS编号:	17659-49-3
化学分子式：	C₁₇H₂₃NO₄
化学分子量：	305.4 g/mol
SMILES：	CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3
来源：	-
结构类型：	-
其它名称或标识：	6-hydroxyhyoscyamine anisodamine anisodamine hydrobromide racanisodamine

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%	96	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	176	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 45 47 0 1 0 0 0 0 0999 V2000 3.5161 -2.5613 -0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 0.3534 -0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 -0.3246 1.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 2.9832 -0.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0599 0.8805 0.1779 N 0 0 1 0 0 0 0 0 0 0 0 0 3.9338 -0.1342 -0.8869 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3090 0.2714 1.2928 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1915 -1.4616 -0.1584 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7088 -1.2116 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 0.0102 -1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 0.4649 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -0.1881 -0.3734 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4466 1.1781 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 0.2175 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 0.8375 -0.6353 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3755 0.0777 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 2.3310 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 -0.9780 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0603 0.4648 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9463 -1.6752 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2118 -0.2328 1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 -1.3027 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 0.0221 -1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 0.7443 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2639 -1.6908 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5443 -1.3767 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 -1.8752 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3877 1.0044 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 -0.7014 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 0.0472 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 1.5374 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 -1.2658 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0148 0.3103 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 1.9401 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9692 1.5995 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6898 -3.3391 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 0.7495 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 2.5132 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0519 2.8168 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -1.2768 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7390 1.2706 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9081 2.8614 -1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2906 -2.5091 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7606 0.0526 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 -1.8468 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 36 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 17 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate

4.2 InChl

InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3

4.3 InChlKey

WTQYWNWRJNXDEG-UHFFFAOYSA-N

4.4 Canonical SMILES

CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.18728 -1.26126 0 0
M  V30 2 N -0.755447 -1.01194 0 0
M  V30 3 C -0.986051 0.148551 0 0
M  V30 4 C -1.71705 -0.52968 0 0
M  V30 5 C -1.6426 -1.52413 0 0
M  V30 6 C -0.818602 -2.08583 0 0
M  V30 7 C 0.134374 -1.79208 0 0
M  V30 8 C 0.498639 -0.863668 0 0
M  V30 9 C 0 0 0 0
M  V30 10 O 1.48047 -0.790039 0 0
M  V30 11 O -2.50623 -2.02275 0 0
M  V30 12 C -2.50623 -3.01999 0 0
M  V30 13 O -1.6426 -3.51861 0 0
M  V30 14 C -3.36986 -3.51861 0 0
M  V30 15 C -3.36986 -4.51584 0 0
M  V30 16 O -4.23349 -5.01446 0 0
M  V30 17 C -4.23349 -3.01999 0 0
M  V30 18 C -4.23349 -2.02275 0 0
M  V30 19 C -5.09713 -1.52413 0 0
M  V30 20 C -5.66063 -2.04699 0 0
M  V30 21 C -5.60318 -2.81354 0 0
M  V30 22 C -4.96805 -3.24657 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 1 2 3
M  V30 4 1 3 9
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 11
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 10
M  V30 13 1 11 12
M  V30 14 2 12 13
M  V30 15 1 12 14
M  V30 16 1 14 15
M  V30 17 1 14 17
M  V30 18 1 15 16
M  V30 19 1 17 22
M  V30 20 2 17 18
M  V30 21 1 18 19
M  V30 22 2 19 20
M  V30 23 1 20 21
M  V30 24 2 21 22
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

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型