CAS号:4849-90-5-马兜铃酸C - Aristolochic acid C-科华智慧

1. 主信息

英文名:	Aristolochic acid C
中文名:	马兜铃酸C
CAS编号:	4849-90-5
化学分子式：	C₁₆H₉NO₇
化学分子量：	327.24 g/mol
SMILES：	C1OC2=C(O1)C3=C4C=C(C=CC4=CC(=C3C(=C2)C(=O)O)[N+](=O)[O-])O
来源：	马兜铃竹叶马兜铃北马兜铃
结构类型：	其他生物碱类
其它名称或标识：	aristolochiac acid C aristolochic acid C

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	5mg	HPLC≥98%	640	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1920	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 33 36 0 0 0 0 0 0 0999 V2000 -1.3984 2.8262 -0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7028 3.9777 -0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3589 0.0423 0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 -0.2089 1.2268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 -0.2886 -1.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 -2.6435 -1.1202 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5524 -2.6432 1.0751 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 -2.3147 -0.0201 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4475 0.5359 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -0.1370 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 -0.2508 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 1.9444 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5702 -1.6682 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 0.5792 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8504 -1.5321 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 2.6243 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 -2.2850 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 1.9698 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 0.2833 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 -2.4714 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 4.0972 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1219 -0.5261 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 -1.9048 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 -0.0057 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2578 -3.3740 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 2.5283 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 1.3561 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 -3.5572 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 4.6588 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 4.6561 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8711 -2.5438 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2643 1.0102 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 -0.6021 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 32 1 0 0 0 0 4 24 1 0 0 0 0 4 33 1 0 0 0 0 5 24 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 22 2 0 0 0 0 19 27 1 0 0 0 0 20 23 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 23 31 1 0 0 0 0 M CHG 2 6 -1 8 1

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20)

4.3 InChlKey

NBFGYDJKTHENDP-UHFFFAOYSA-N

4.4 Canonical SMILES

C1OC2=C(O1)C3=C4C=C(C=CC4=CC(=C3C(=C2)C(=O)O)[N+](=O)[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 24 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.324394 2.49044 0 0
M  V30 2 O 0.716604 1.60952 0 0
M  V30 3 C 3.21172e-16 0.964286 0 0
M  V30 4 C -0.835096 1.44643 0 0
M  V30 5 O -0.63461 2.38964 0 0
M  V30 6 C -1.67019 0.964286 0 0
M  V30 7 C -2.50529 1.44643 0 0
M  V30 8 C -2.50529 2.41071 0 0
M  V30 9 C -3.34038 2.89286 0 0
M  V30 10 C -4.17548 2.41071 0 0
M  V30 11 C -4.17548 1.44643 0 0
M  V30 12 C -3.34038 0.964286 0 0
M  V30 13 C -3.34038 1.28469e-15 0 0
M  V30 14 C -2.50529 -0.482143 0 0
M  V30 15 C -1.67019 8.56458e-16 0 0
M  V30 16 C -0.835096 -0.482143 0 0
M  V30 17 C 0 -0 0 0
M  V30 18 C -0.835096 -2.41071 0 0
M  V30 19 O -1.67019 -2.89286 0 0
M  V30 20 O 2.14114e-16 -2.89286 0 0
M  V30 21 N -2.50529 -1.44643 0 0 CHG=1
M  V30 22 O -3.34038 -1.92857 0 0
M  V30 23 O -1.67019 -1.92857 0 0 CHG=-1
M  V30 24 O -3.34038 3.85714 0 0
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 17
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 4 6
M  V30 8 1 6 15
M  V30 9 2 6 7
M  V30 10 1 7 12
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 9 24
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 14 21
M  V30 21 1 15 16
M  V30 22 2 16 17
M  V30 23 1 16 18
M  V30 24 2 18 19
M  V30 25 1 18 20
M  V30 26 2 21 22
M  V30 27 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

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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