3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
2.7774 -3.3771 -0.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 2.0015 1.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2631 2.6572 0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8385 -0.8571 -0.6234 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4384 -0.5586 1.0504 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6599 -0.0348 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2827 -2.0612 1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8046 -0.2644 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0518 -0.2912 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 -2.9065 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5891 -1.1595 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1441 0.2639 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0891 -2.5512 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5358 0.0376 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3718 1.1177 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6301 0.5632 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7411 1.3927 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4040 0.3932 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0226 0.3060 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1566 0.7851 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7790 0.5571 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5429 0.5073 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9232 3.4792 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3434 -0.0532 2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5331 1.0449 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5831 -0.4939 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 -2.3185 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 -2.3452 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1328 0.1662 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2448 -1.3616 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 -3.9618 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 -2.7874 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0786 -0.2188 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9842 1.3377 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6891 -1.0341 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6084 0.5392 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4930 1.6388 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5468 0.0742 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3668 -1.5831 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1076 0.8049 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1441 -0.7688 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0681 0.2978 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0529 1.8631 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4578 -0.1955 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2181 1.5375 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7466 0.4274 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6820 1.0093 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3118 0.8706 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6962 -0.5664 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3587 4.4689 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3307 3.0867 -1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8376 3.5993 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 2 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-3-methoxy-2-methyl-5-octyl-1,5,6,7-tetrahydroquinoline-4,8-dione
4.2 InChl
InChI=1S/C19H29NO3/c1-4-5-6-7-8-9-10-14-11-12-15(21)17-16(14)18(22)19(23-3)13(2)20-17/h14H,4-12H2,1-3H3,(H,20,22)/t14-/m0/s1
4.3 InChlKey
SJWGGIJOUKBIPF-AWEZNQCLSA-N
4.4 Canonical SMILES
CCCCCCCCC1CCC(=O)C2=C1C(=O)C(=C(N2)C)OC
4.5 lsomeric SMILES
CCCCCCCC[C@H]1CCC(=O)C2=C1C(=O)C(=C(N2)C)OC
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
