CAS号:101-31-5-莨菪碱 - Hyoscyamine-科华智慧

1. 主信息

英文名:	Hyoscyamine
中文名:	莨菪碱
CAS编号:	101-31-5
化学分子式：	C₁₇H₂₃NO₃
化学分子量：	289.4 g/mol
SMILES：	CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
来源：	-
结构类型：	-
其它名称或标识：	Anaspaz Atropine Sulfate, 3(S)-endo-Isomer Atropine, 3(S)-endo-Isomer Cytospaz Hyoscyamine

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	1g	≥98%	704	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 44 46 0 1 0 0 0 0 0999 V2000 -0.0201 0.0506 0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 2.1035 -0.5999 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0605 2.5649 -0.9266 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 -0.3672 0.9019 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 0.8416 0.1140 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4622 -1.4496 0.0633 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0301 0.4501 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 -1.0718 -1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 1.1151 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 -1.4119 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 -0.0610 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4395 -0.5237 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 1.1962 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 1.1684 0.7655 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8246 -0.0660 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8024 2.4693 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 -0.6078 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5969 -0.6100 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 -1.7404 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -1.7426 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -2.3078 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2726 1.7189 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 -2.4402 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3814 0.9449 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0653 0.7134 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8285 -1.5339 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1357 -1.3884 -2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 2.0293 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9996 1.3423 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6859 -1.6314 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 -2.2087 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -0.0428 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8009 0.3082 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6167 -1.4388 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0552 -0.5685 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 1.1288 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7581 2.5105 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2117 3.3436 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 -0.1707 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8993 -0.1819 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 1.9482 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1827 -2.1801 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 -2.1814 -2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8051 -3.1887 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 22 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 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate

4.2 InChl

InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1

4.3 InChlKey

RKUNBYITZUJHSG-VFSICIBPSA-N

4.4 Canonical SMILES

CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3

4.5 lsomeric SMILES

CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.368419 0.823999 0 0
M  V30 2 N 0.0631106 1.07314 0 0
M  V30 3 C 0.952305 0.293546 0 0
M  V30 4 C 1.31631 1.22131 0 0
M  V30 5 C 0.818025 2.08437 0 0
M  V30 6 C -0.167331 2.23281 0 0
M  V30 7 C -0.897814 1.55506 0 0
M  V30 8 C -0.823417 0.561306 0 0
M  V30 9 C 0 0 0 0
M  V30 10 O -1.68644 0.0630393 0 0
M  V30 11 C -1.68644 -0.933495 0 0
M  V30 12 O -0.823417 -1.43176 0 0
M  V30 13 C -2.54946 -1.43176 0 0
M  V30 14 C -2.54946 -2.4283 0 0
M  V30 15 O -3.41249 -2.92656 0 0
M  V30 16 C -3.41249 -0.933495 0 0
M  V30 17 C -3.41249 0.0630393 0 0
M  V30 18 C -4.27551 0.561306 0 0
M  V30 19 C -4.83862 0.0388225 0 0
M  V30 20 C -4.78121 -0.727193 0 0
M  V30 21 C -4.14652 -1.15991 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
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 6 7
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 1 8 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 13 14
M  V30 16 1 13 16
M  V30 17 1 14 15
M  V30 18 1 16 21
M  V30 19 2 16 17
M  V30 20 1 17 18
M  V30 21 2 18 19
M  V30 22 1 19 20
M  V30 23 2 20 21
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
地骨皮	root - bark of Chinese Wolfberry	Cortex Lycii Radicis
天仙子	Henbane Seed	Semen Hyoscyami

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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