3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
-4.0430 -0.5704 -0.1429 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6386 1.7829 0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4626 2.4045 0.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9252 1.8643 -0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6619 -0.1128 0.4247 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7684 -1.5828 -0.2785 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3513 -0.7229 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1407 0.6756 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6810 -1.1845 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 -3.0129 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7145 -0.2737 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4852 1.0673 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2088 1.5782 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0437 -1.0531 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2455 1.2098 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3559 0.2359 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 -3.6531 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6226 0.7382 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 0.6095 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9393 -2.2247 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1934 -3.2021 -1.2640 H 1 0 0 0 0 0 0 0 0 0 0 0
1.4581 -3.5055 -0.8121 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0522 2.6419 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8165 -1.8090 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8943 -3.5297 1.5976 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8083 -3.2438 1.2556 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0386 -4.7278 0.6932 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2509 0.7258 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 0.9628 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8630 2.1516 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
4 30 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 23 1 0 0 0 0
14 16 2 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
16 19 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
M ISO 5 21 2 22 2 25 2 26 2 27 2
4. 国际命名与标识
4.1 IUPAC Name
8-oxo-5-(1,1,2,2,2-pentadeuterioethyl)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
4.2 InChl
InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)/i1D3,2D2
4.3 InChlKey
KYGZCKSPAKDVKC-ZBJDZAJPSA-N
4.4 Canonical SMILES
CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])N1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
