3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-2.0669 1.0070 0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7430 -1.5881 0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9691 -0.8297 -0.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5940 1.3020 -0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5055 2.2197 -0.1802 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3735 -1.7199 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3660 -0.6776 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7263 -2.6205 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7579 0.6430 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9244 -0.0707 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9759 -1.0400 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5394 1.2645 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7866 -3.6579 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1900 1.6111 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3621 -0.4393 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3167 0.6483 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1616 -4.5207 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8249 1.8798 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6861 1.5558 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1544 1.2489 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7558 0.4414 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6358 0.0739 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0378 2.1382 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0008 -0.2118 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4026 1.8527 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8842 0.6776 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3396 -1.1877 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9755 -2.3339 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2867 -1.2654 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8261 -3.1351 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0862 -2.0053 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2749 -2.0704 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6858 -3.1538 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4145 -4.2990 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1159 2.6421 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2330 3.1796 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5702 -3.9102 -1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9200 -5.2559 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2902 -5.0622 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4438 2.7282 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2460 1.1444 -1.3570 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5259 2.6408 -0.4551 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9597 -0.6254 -1.4624 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6746 3.0558 0.6647 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.3755 -1.1265 -1.3949 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.0905 2.5448 0.7208 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.9469 0.4552 -0.3064 H 1 0 0 0 0 0 0 0 0 0 0 0
7.3722 -2.2263 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8970 -1.1070 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7851 -0.5514 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 15 2 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 21 2 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
M ISO 7 41 2 42 2 43 2 44 2 45 2 46 2 47 2
4. 国际命名与标识
4.1 IUPAC Name
methyl 6-butyl-7-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-4-oxo-1H-quinoline-3-carboxylate
4.2 InChl
InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)/i5D,6D,7D,8D,9D,14D2
4.3 InChlKey
NNOPDLNHPOLRRE-SMBQOWDESA-N
4.4 Canonical SMILES
CCCCC1=CC2=C(C=C1OCC3=CC=CC=C3)NC=C(C2=O)C(=O)OC
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])OC2=CC3=C(C=C2CCCC)C(=O)C(=CN3)C(=O)OC)[2H])[2H]
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
