CAS号:487-58-1-刺桐碱 - Hypaphorine-科华智慧

1. 主信息

英文名:	Hypaphorine
中文名:	刺桐碱
CAS编号:	487-58-1
化学分子式：	C₁₄H₁₈N₂O₂
化学分子量：	246.30 g/mol
SMILES：	C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)[O-]
来源：	美丽鸡血藤多序岩黄芪麦蓝菜广州相思子锦鸡儿
结构类型：	吲哚类生物碱
其它名称或标识：	hypaforin hypaphorine lenticin lenticin nitrate

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%	800	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 36 37 0 1 0 0 0 0 0999 V2000 -1.6653 2.1201 -0.5198 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1906 1.7554 1.6868 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1899 -0.3929 -0.0803 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2292 -2.1184 0.5234 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 -0.0920 0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8469 -0.6618 -0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5308 0.3290 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3601 -1.8926 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1201 0.0838 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 -1.0021 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 1.4109 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 -0.1314 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9035 -2.2103 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 -0.8601 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 1.2054 -0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9840 -0.3165 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1331 1.7623 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 1.0112 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 -0.6185 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -1.5745 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7251 0.0537 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 0.1579 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4792 -0.0912 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7121 1.3892 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4251 -2.1276 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0609 -2.1872 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 -2.4259 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8518 -0.4348 1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 1.1661 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1481 -0.1596 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -3.1298 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 -2.8658 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 1.8061 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7979 -0.9005 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 2.7922 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 1.4636 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 M CHG 2 1 -1 3 1

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate

4.2 InChl

InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1

4.3 InChlKey

AOHCBEAZXHZMOR-ZDUSSCGKSA-N

4.4 Canonical SMILES

C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)[O-]

4.5 lsomeric SMILES

C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-]

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1 -1 0 0
M  V30 2 N 1 1.11022e-16 0 0 CHG=1
M  V30 3 C 2 2.22045e-16 0 0
M  V30 4 C 1 1 0 0
M  V30 5 C 0 0 0 0
M  V30 6 C -0.5 0.866025 0 0
M  V30 7 C -1.5 0.866025 0 0
M  V30 8 C -2.08779 0.0570084 0 0
M  V30 9 N -3.03884 0.366025 0 0
M  V30 10 C -3.03884 1.36603 0 0
M  V30 11 C -3.78199 2.03516 0 0
M  V30 12 C -3.57407 3.0133 0 0
M  V30 13 C -2.62302 3.32232 0 0
M  V30 14 C -1.87987 2.65319 0 0
M  V30 15 C -2.08779 1.67504 0 0
M  V30 16 C -0.5 -0.866025 0 0
M  V30 17 O -1.5 -0.866025 0 0
M  V30 18 O 4.44089e-16 -1.73205 0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 16
M  V30 7 1 6 7
M  V30 8 1 7 15
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 1 9 10
M  V30 12 1 10 15
M  V30 13 2 10 11
M  V30 14 1 11 12
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 2 14 15
M  V30 18 2 16 17
M  V30 19 1 16 18
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