CAS号:5610-40-2-一叶萩碱 - Securinine-科华智慧

1. 主信息

英文名:	Securinine
中文名:	一叶萩碱
CAS编号:	5610-40-2
化学分子式：	C₁₃H₁₅NO₂
化学分子量：	217.26 g/mol
SMILES：	C1CCN2C(C1)C34CC2C=CC3=CC(=O)O4
来源：	-
结构类型：	-
其它名称或标识：	allonorsecurinine allosecurinine securinan-11-one securinine securinine methiodide

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%	432	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 31 34 0 1 0 0 0 0 0999 V2000 -1.4195 -1.1563 -0.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4980 -1.9167 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 0.7105 0.1728 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.6137 -0.0555 -0.3413 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6810 -0.4367 0.4211 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8691 1.6867 -0.6650 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0709 0.7880 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 -1.7968 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 0.3216 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5368 0.8058 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6513 -2.0105 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -0.7845 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 2.5819 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1095 2.1428 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 0.1964 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 -1.0768 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 -0.4841 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 2.3050 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 1.3442 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4613 0.1775 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -1.8709 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 -2.6062 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5589 1.1894 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -0.0111 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -2.8829 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -2.2501 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8176 -0.3943 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 -1.0822 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 3.5724 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 2.7668 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5628 0.5618 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one

4.2 InChl

InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1

4.3 InChlKey

SWZMSZQQJRKFBP-WZRBSPASSA-N

4.4 Canonical SMILES

C1CCN2C(C1)C34CC2C=CC3=CC(=O)O4

4.5 lsomeric SMILES

C1CCN2[C@H](C1)[C@]34C[C@H]2C=CC3=CC(=O)O4

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 19 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.22612 0.332139 0 0
M  V30 2 C 2.57949 0.944184 0 0
M  V30 3 C 2.22612 1.55623 0 0
M  V30 4 N 1.51939 1.55623 0 0
M  V30 5 C 1.16603 0.944184 0 0
M  V30 6 C 1.51939 0.332139 0 0
M  V30 7 C 0.200697 0.944204 0 0
M  V30 8 C 1.03669 1.42689 0 0
M  V30 9 C 1.03671 2.39222 0 0
M  V30 10 C 0.200737 2.87487 0 0
M  V30 11 C -0.635256 2.39219 0 0
M  V30 12 C -0.635276 1.42685 0 0
M  V30 13 C -1.35263 0.780942 0 0
M  V30 14 C -0.96001 -0.100901 0 0
M  V30 15 O -1.42831 -0.912013 0 0
M  V30 16 O -0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 9
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 7
M  V30 9 1 7 12
M  V30 10 1 7 16
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 14 16
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
长春花	Madagascar Periwinkle	Catharanthus roseus
潘庄叶下珠	Discoid Leafflower	Phyllanthus discoides
叶底珠根	herba flueggeae suffruticosae	-
一叶萩	Suffrutescent Securinega	Securinega suffruticosa
一叶萩根	herba flueggeae suffruticosae	-

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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