3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
0.5201 -1.4408 -0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4195 1.4254 0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2418 2.7164 -0.5552 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7120 0.5341 0.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1118 -0.6785 0.8061 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9012 -3.3350 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1288 0.5299 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2219 -2.5500 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9538 -0.4525 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0728 -1.5669 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3972 -1.4623 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7381 2.0977 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1155 1.6491 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3374 2.5041 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5814 -4.5838 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9138 -2.4682 -1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7331 1.4637 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3367 -0.4641 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2558 0.8874 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7062 3.2707 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1102 1.4411 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9128 0.4824 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6429 -0.3547 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1336 -3.6420 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5443 -3.2500 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9703 -2.2029 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6886 -2.2928 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0616 -2.1117 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6832 1.8070 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9961 3.3764 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3503 2.7594 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0501 -5.1618 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8549 -5.2345 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3581 -4.3238 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3471 -3.0249 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7352 -2.1636 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4458 -1.5673 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1712 2.2127 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9765 -1.2139 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2648 0.6151 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2894 1.0900 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 0.0209 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7029 2.9969 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3625 4.1289 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8006 3.5896 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5516 2.1721 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9817 0.4661 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 17 2 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 18 2 0 0 0 0
10 11 2 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methylpropyl 2-(2-methylpropoxy)-2H-quinoline-1-carboxylate
4.2 InChl
InChI=1S/C18H25NO3/c1-13(2)11-21-17-10-9-15-7-5-6-8-16(15)19(17)18(20)22-12-14(3)4/h5-10,13-14,17H,11-12H2,1-4H3
4.3 InChlKey
LPBHYOYZZIFCQT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)COC1C=CC2=CC=CC=C2N1C(=O)OCC(C)C
4.5 lsomeric SMILES
-
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
