3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 68 0 0 0 0 0 0 0999 V2000
0.6581 -0.3721 0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2520 -1.6939 0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7905 -1.3975 0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7819 0.2090 -0.7679 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1949 2.3401 -0.3540 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9135 -0.6277 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7732 -1.6483 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2880 -1.2503 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4294 -0.9774 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4183 -0.2211 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2830 -1.9924 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7540 -0.8888 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 -1.3414 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8783 0.1408 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5454 1.6950 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5292 0.3063 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 2.4707 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9398 0.2737 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9675 1.6747 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7591 2.3776 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7254 -0.4099 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2001 -0.5152 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3461 2.6368 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2274 -0.4748 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4837 0.3225 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3761 1.6519 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6614 3.3981 1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8215 -0.2693 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0347 -2.0960 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8348 -3.3212 1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9365 -0.1078 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7136 0.1338 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7313 -2.1472 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9722 -2.4217 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5095 -1.9792 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2492 -1.8084 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 -0.1884 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4658 -0.4944 -1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1806 0.5278 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4960 0.3074 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4592 -2.7744 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2640 -2.4732 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0025 -1.6245 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6638 -1.4347 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1671 -2.1278 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 -0.8615 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6262 0.8875 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9904 0.6733 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4432 1.9728 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5606 3.4609 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7704 3.4607 -0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7142 -1.4890 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6453 3.1709 1.8300 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5234 1.6587 1.6387 H 1 0 0 0 0 0 0 0 0 0 0 0
12.4976 -1.2470 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1302 -1.0279 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9901 0.2388 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2192 3.3463 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2347 2.3086 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0739 3.5067 2.1367 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5199 4.3992 0.7093 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3975 2.8684 0.5154 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.7824 -1.4375 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3759 -2.3983 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0755 -3.9801 1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4763 -3.0355 2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7682 -3.8806 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 24 2 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 28 2 0 0 0 0
5 19 1 0 0 0 0
5 26 1 0 0 0 0
5 58 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 22 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 20 2 0 0 0 0
16 21 2 0 0 0 0
17 23 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 27 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
29 30 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
M ISO 5 53 2 54 2 60 2 61 2 62 2
4. 国际命名与标识
4.1 IUPAC Name
ethyl 6-decoxy-4-oxo-7-(2,2,3,3,3-pentadeuteriopropyl)-1H-quinoline-3-carboxylate
4.2 InChl
InChI=1S/C25H37NO4/c1-4-7-8-9-10-11-12-13-15-30-23-17-20-22(16-19(23)14-5-2)26-18-21(24(20)27)25(28)29-6-3/h16-18H,4-15H2,1-3H3,(H,26,27)/i2D3,5D2
4.3 InChlKey
GOWPYBBFFOLSSQ-ZTIZGVCASA-N
4.4 Canonical SMILES
CCCCCCCCCCOC1=CC2=C(C=C1CCC)NC=C(C2=O)C(=O)OCC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])CC1=CC2=C(C=C1OCCCCCCCCCC)C(=O)C(=CN2)C(=O)OCC
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
