CAS号:13395-02-3-马兜铃内酰胺I - Aristololactam-科华智慧

1. 主信息

英文名:	Aristololactam
中文名:	马兜铃内酰胺I
CAS编号:	13395-02-3
化学分子式：	C₁₇H₁₁NO₄
化学分子量：	293.27 g/mol
SMILES：	COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC5=C3OCO5
来源：	马兜铃马蹄香
结构类型：	酰胺类
其它名称或标识：	8-methoxy -6-nitrophenanthro(3,4-d)-1,3-dioxolo-5-carboxylic acid aristolactam I

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 33 37 0 0 0 0 0 0 0999 V2000 -1.6419 -2.7568 -0.0712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8606 -1.8268 -0.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2238 0.8640 0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 3.5733 0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5264 3.0059 0.1032 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 0.7707 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 -0.5882 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 1.7813 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0415 1.3069 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 -0.9044 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 -1.3931 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 0.1682 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4932 1.5154 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 -0.8585 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1598 0.5041 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9006 2.7782 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -2.2239 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2821 -0.1254 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0556 -3.0195 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 -2.4885 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7355 -1.4424 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7186 1.3597 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 2.3407 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 0.9035 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 3.9089 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 -3.0773 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3384 -3.6292 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 -3.5891 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -3.5158 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7996 -1.6598 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 2.2043 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9038 1.7066 -1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2948 0.5845 -1.5043 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 14 1 0 0 0 0 2 19 1 0 0 0 0 3 18 1 0 0 0 0 3 22 1 0 0 0 0 4 16 2 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 24 1 0 0 0 0 17 20 2 0 0 0 0 17 26 1 0 0 0 0 18 21 2 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one

4.2 InChl

InChI=1S/C17H11NO4/c1-20-12-4-2-3-8-9(12)5-11-14-10(17(19)18-11)6-13-16(15(8)14)22-7-21-13/h2-6H,7H2,1H3,(H,18,19)

4.3 InChlKey

MXOKGWUJNGEKBH-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC5=C3OCO5

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -6.28886 -0.15523 0 0
M  V30 2 O -5.45774 -0.63499 0 0
M  V30 3 C -4.6267 -0.155106 0 0
M  V30 4 C -4.62677 0.756922 0 0
M  V30 5 C -3.83697 1.21299 0 0
M  V30 6 C -3.04709 0.75704 0 0
M  V30 7 C -3.04703 -0.154988 0 0
M  V30 8 C -2.25737 -0.610765 0 0
M  V30 9 C -2.2572 -1.52261 0 0
M  V30 10 C -3.04668 -1.979 0 0
M  V30 11 C -3.83666 -1.52291 0 0
M  V30 12 C -3.83683 -0.61106 0 0
M  V30 13 N -3.04651 -2.89085 0 0
M  V30 14 C -1.46705 -2.89056 0 0
M  V30 15 O -0.800474 -3.55688 0 0
M  V30 16 C -1.46722 -1.97871 0 0
M  V30 17 C -0.677415 -1.52232 0 0
M  V30 18 C -0.677585 -0.610469 0 0
M  V30 19 C -1.46756 -0.154692 0 0
M  V30 20 O -1.27821 0.737462 0 0
M  V30 21 C -0.371205 0.833067 0 0
M  V30 22 O -0 -0 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 3 12
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 1 7 12
M  V30 9 2 7 8
M  V30 10 1 8 19
M  V30 11 1 8 9
M  V30 12 1 9 16
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 1 10 13
M  V30 16 2 11 12
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 14 16
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 1 18 22
M  V30 23 2 18 19
M  V30 24 1 19 20
M  V30 25 1 20 21
M  V30 26 1 21 22
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
防己	Root of Fourstamen Stephania	Radix Stephaniae Tetrandrae
关木通	Manchurian Dutchmanspipe	Aristolochia manshuriensis
广防己	Fangchi	Aristolochia fangchi
夹竹桃	Sweetscented Oleander	Nerium indicum
马兜铃	Dutohmanspipe Fruit	Fructus Aristolochiae
绵毛马兜铃	Wooly Dutchmanspipe	Aristolochia mollissima
寻骨风	Rhizoma Seu Herba Aristolochiae Mollissimae	-

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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