CAS号:7224-66-0-棍掌碱 - Coryneine-科华智慧

1. 主信息

英文名:	Coryneine
中文名:	棍掌碱
CAS编号:	7224-66-0
化学分子式：	C₁₁H₁₈NO₂+
化学分子量：	196.27 g/mol
SMILES：	C[N+](C)(C)CCC1=CC(=C(C=C1)O)O
来源：	-
结构类型：	-
其它名称或标识：	coryneine coryneine bromide coryneine chloride coryneine hydroxide coryneine iodide

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%	3840	点击购买	2-8°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 32 32 0 0 0 0 0 0 0999 V2000 -3.2287 2.0124 0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4420 -0.4593 0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 0.0872 0.1679 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9519 -0.0508 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0791 -0.1570 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 0.1886 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8419 -1.1312 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5997 1.3420 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 -0.2347 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 0.9352 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 -1.4742 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 0.8638 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 -1.5455 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 -0.3765 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 0.8264 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8566 -0.9426 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 0.6948 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 -1.0444 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1235 -0.7199 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 0.2849 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 1.0700 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 -1.1021 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 -1.0992 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 -2.0336 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1899 1.1908 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1164 2.1816 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 1.5318 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 1.9001 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 -2.3901 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8225 -2.5147 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6422 2.7718 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 0.4428 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 31 1 0 0 0 0 2 14 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 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 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 M CHG 1 3 1

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4. 国际命名与标识

4.1 IUPAC Name

2-(3,4-dihydroxyphenyl)ethyl-trimethylazanium

4.2 InChl

InChI=1S/C11H17NO2/c1-12(2,3)7-6-9-4-5-10(13)11(14)8-9/h4-5,8H,6-7H2,1-3H3,(H-,13,14)/p+1

4.3 InChlKey

VDTBORSEFUUDTP-UHFFFAOYSA-O

4.4 Canonical SMILES

C[N+](C)(C)CCC1=CC(=C(C=C1)O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1 -1 0 0
M  V30 2 N 1 -0 0 0 CHG=1
M  V30 3 C 2 -0 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 -4.44089e-16 0 0
M  V30 9 C -3 -4.44089e-16 0 0
M  V30 10 C -3.5 0.866025 0 0
M  V30 11 C -3 1.73205 0 0
M  V30 12 C -2 1.73205 0 0
M  V30 13 O -4.5 0.866025 0 0
M  V30 14 O -3.5 -0.866025 0 0
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 6 7
M  V30 7 1 7 12
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 9 14
M  V30 12 1 10 11
M  V30 13 1 10 13
M  V30 14 2 11 12
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
冬虫夏草	Chinese Caterpillar Fungus	Cordyceps
附子	Common Monkshood Daughter Root	Radix Aconiti Lateralis

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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