CAS号:475-80-9-马兜铃酸B - Aristolochic acid II-科华智慧

1. 主信息

英文名:	Aristolochic acid II
中文名:	马兜铃酸B
CAS编号:	475-80-9
化学分子式：	C₁₆H₉NO₆
化学分子量：	311.24 g/mol
SMILES：	C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-]
来源：	马兜铃
结构类型：	其他生物碱类
其它名称或标识：	aristolochic acid B

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	10mg	HPLC≥98%	1440	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2240	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 32 35 0 0 0 0 0 0 0999 V2000 -1.6093 2.8408 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5009 3.9759 -0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6106 -0.2352 1.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7759 -0.3166 -1.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 -2.6597 -1.1214 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3001 -2.6587 1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 -2.3267 -0.0209 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6764 0.5430 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 -0.1396 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9016 -0.2343 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 1.9509 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8160 -1.6524 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7991 0.5671 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 -1.5350 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 2.6213 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 -2.2789 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8393 1.9575 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 0.3099 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 4.1065 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 -2.4466 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 -0.4906 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2406 -1.8703 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 -0.0285 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 -3.3683 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 2.5087 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3808 1.3815 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 4.6694 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 4.6690 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9031 -3.5329 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3416 -0.0280 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1271 -2.4968 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5062 -0.6355 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 23 1 0 0 0 0 3 32 1 0 0 0 0 4 23 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 18 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 29 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 M CHG 2 5 -1 7 1

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4. 国际命名与标识

4.1 IUPAC Name

6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid

4.2 InChl

InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)

4.3 InChlKey

MEEXETVZNQYRSP-UHFFFAOYSA-N

4.4 Canonical SMILES

C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=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 23 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.8258 1.04258 0 0
M  V30 2 O 3.21747 0.162867 0 0
M  V30 3 C 2.50185 -0.481481 0 0
M  V30 4 C 1.6679 -7.48373e-16 0 0
M  V30 5 O 1.86811 0.94192 0 0
M  V30 6 C 0.83395 -0.481481 0 0
M  V30 7 C 0.83395 -1.44444 0 0
M  V30 8 C 1.6679 -1.92593 0 0
M  V30 9 C 2.50185 -1.44444 0 0
M  V30 10 C 1.6679 -3.85185 0 0
M  V30 11 O 0.83395 -4.33333 0 0
M  V30 12 O 2.50185 -4.33333 0 0
M  V30 13 C 1.0691e-16 -1.92593 0 0
M  V30 14 C -0.83395 -1.44444 0 0
M  V30 15 C -0.83395 -0.481481 0 0
M  V30 16 C -1.6679 -8.55283e-16 0 0
M  V30 17 C -1.6679 0.962963 0 0
M  V30 18 C -0.83395 1.44444 0 0
M  V30 19 C -4.27641e-16 0.962963 0 0
M  V30 20 C 0 -0 0 0
M  V30 21 N 2.13821e-16 -2.88889 0 0 CHG=1
M  V30 22 O -0.83395 -3.37037 0 0
M  V30 23 O 0.83395 -3.37037 0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 5
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 3 9
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 4 6
M  V30 8 1 6 20
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 7 13
M  V30 12 2 8 9
M  V30 13 1 8 10
M  V30 14 2 10 11
M  V30 15 1 10 12
M  V30 16 2 13 14
M  V30 17 1 13 21
M  V30 18 1 14 15
M  V30 19 1 15 20
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 2 19 20
M  V30 25 2 21 22
M  V30 26 1 21 23
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
关木通	Manchurian Dutchmanspipe	Aristolochia manshuriensis
马兜铃	Dutohmanspipe Fruit	Fructus Aristolochiae
绵毛马兜铃	Wooly Dutchmanspipe	Aristolochia mollissima
木通	Akebia, Clematis stem	Caulis Aristolochiae seu Clematis

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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