CAS号:7267-92-7-马兜铃酸Ⅲ - Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 10-methoxy-6-nitro--科华智慧

1. 主信息

英文名:	Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 10-methoxy-6-nitro-
中文名:	马兜铃酸Ⅲ
CAS编号:	7267-92-7
化学分子式：	C₁₇H₁₁NO₇
化学分子量：	341.27 g/mol
SMILES：	COC1=CC2=C3C(=C(C=C2C=C1)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	20mg	≥95.0%	1280	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 36 39 0 0 0 0 0 0 0999 V2000 -0.9891 2.9152 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 3.9560 -0.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0889 0.3408 0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 -0.3884 1.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 -0.4764 -1.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 -2.7517 -1.1195 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6714 -2.7522 1.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 -2.3976 -0.0197 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1585 0.5785 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 -0.1587 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 -0.1438 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 1.9803 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3942 -1.5642 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 -1.5541 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 0.4932 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 2.5967 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1757 -2.2453 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4171 1.8804 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 0.4579 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5878 -2.3064 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 4.1496 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 -0.2912 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 -1.6747 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 -0.1606 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2536 -0.4833 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 -3.3359 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 2.3898 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8163 1.5370 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 -3.3950 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 4.7261 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 4.7240 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6967 -2.3207 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 -0.8277 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1216 0.1841 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3132 -1.0902 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3212 -1.0904 -0.8921 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 25 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 14 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 2 0 0 0 0 10 15 1 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 17 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 22 2 0 0 0 0 19 28 1 0 0 0 0 20 23 2 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 23 32 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 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-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid

4.2 InChl

InChI=1S/C17H11NO7/c1-23-9-3-2-8-4-12(18(21)22)14-11(17(19)20)6-13-16(25-7-24-13)15(14)10(8)5-9/h2-6H,7H2,1H3,(H,19,20)

4.3 InChlKey

MYVJZUBEKPWUFP-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC2=C3C(=C(C=C2C=C1)[N+](=O)[O-])C(=CC4=C3OCO4)C(=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 25 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 3.22601 -2.73325 0 0
M  V30 2 O 4.06217 -2.25049 0 0
M  V30 3 C 4.06217 -1.28498 0 0
M  V30 4 C 3.22601 -0.802219 0 0
M  V30 5 C 3.22601 0.163299 0 0
M  V30 6 C 2.38984 0.646057 0 0
M  V30 7 C 2.38984 1.61157 0 0
M  V30 8 C 3.22601 2.09433 0 0
M  V30 9 C 4.06217 1.61157 0 0
M  V30 10 C 4.06217 0.646057 0 0
M  V30 11 C 4.89833 0.163299 0 0
M  V30 12 C 4.89833 -0.802219 0 0
M  V30 13 N 3.22601 4.02537 0 0 CHG=1
M  V30 14 O 4.06217 4.50813 0 0
M  V30 15 O 2.38984 4.50813 0 0 CHG=-1
M  V30 16 C 1.55368 2.09433 0 0
M  V30 17 C 0.717519 1.61157 0 0
M  V30 18 C 0.717519 0.646057 0 0
M  V30 19 C 1.55368 0.163299 0 0
M  V30 20 O 1.35294 -0.78112 0 0
M  V30 21 C 0.392711 -0.882044 0 0
M  V30 22 O 0 -0 0 0
M  V30 23 C 1.55368 3.05985 0 0
M  V30 24 O 2.38984 3.54261 0 0
M  V30 25 O 0.717519 3.54261 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 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 19
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 16
M  V30 12 1 8 9
M  V30 13 1 8 13
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 2 11 12
M  V30 17 2 13 14
M  V30 18 1 13 15
M  V30 19 2 16 17
M  V30 20 1 16 23
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 27 2 23 24
M  V30 28 1 23 25
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