3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 66 0 0 0 0 0 0 0999 V2000
-0.4875 1.3101 0.9481 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0509 -1.4117 0.9659 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4798 1.5487 -0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9652 0.7501 -0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3287 -1.1125 -1.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5497 -2.3950 -0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5775 0.7045 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6390 1.8996 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0608 1.0820 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9991 -0.1221 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1723 1.4703 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4634 0.3041 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2314 2.6602 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4015 -0.9007 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7644 2.2509 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8549 -0.4846 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4996 0.3920 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 -0.0972 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5248 -1.4771 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2132 -0.9734 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7947 0.8358 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2209 -1.9053 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1921 0.3585 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2158 -0.6949 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8246 -1.9754 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4491 -2.6373 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6197 -0.4037 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9450 -2.6102 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3200 1.1715 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5451 2.4629 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3660 0.2172 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3698 -0.0360 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8299 2.3689 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8497 2.6515 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2597 1.6097 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2802 1.7878 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9767 1.0152 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9799 0.7037 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8410 -0.6267 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7569 -0.8442 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7125 1.0116 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6107 0.8284 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4217 3.4260 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4428 3.1061 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1451 -1.6181 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2772 -1.4152 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1352 3.1350 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5384 1.8340 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1537 0.2105 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0190 0.0030 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5083 -1.3611 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0142 1.9000 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0323 -2.9752 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3546 -3.3870 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5008 -2.8048 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9706 -2.7836 -0.6214 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1939 -3.4703 1.0194 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2903 -3.5486 -0.3184 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4787 -2.4461 1.0664 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2171 -1.7856 -0.5426 H 1 0 0 0 0 0 0 0 0 0 0 0
8.9987 0.3980 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5066 1.3306 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8598 3.2406 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3448 2.3236 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5730 2.8149 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 23 2 0 0 0 0
4 27 1 0 0 0 0
4 29 1 0 0 0 0
5 27 2 0 0 0 0
6 19 1 0 0 0 0
6 25 1 0 0 0 0
6 54 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 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 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 22 2 0 0 0 0
20 22 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
M ISO 5 56 2 57 2 58 2 59 2 60 2
4. 国际命名与标识
4.1 IUPAC Name
ethyl 6-decoxy-4-oxo-7-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline-3-carboxylate
4.2 InChl
InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)/i2D3,5D2
4.3 InChlKey
JHAYEQICABJSTP-ZTIZGVCASA-N
4.4 Canonical SMILES
CCCCCCCCCCOC1=C(C=C2C(=C1)C(=O)C(=CN2)C(=O)OCC)OCC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])OC1=C(C=C2C(=C1)NC=C(C2=O)C(=O)OCC)OCCCCCCCCCC
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
