3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 65 0 1 0 0 0 0 0999 V2000
3.6647 -2.2605 0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8429 1.2255 0.7228 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8987 -1.0456 0.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2710 -2.6573 -1.3607 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6693 1.1002 -1.3905 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0343 -0.9543 0.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0211 0.7279 0.6610 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2951 1.1468 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7959 0.1331 0.3946 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7885 0.9458 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5681 -1.1449 0.4477 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0550 0.2255 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0748 -1.2033 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0888 1.0139 -2.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4796 2.5829 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2927 0.0056 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8411 -2.2213 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4382 -2.7282 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3709 2.0401 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4425 -3.2456 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6009 2.5329 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2709 1.2491 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8705 -2.1500 -1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 1.6053 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6941 1.7787 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9672 0.5744 1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7874 0.9210 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0607 -0.2832 1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9707 -0.1100 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4097 2.1771 -2.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1485 -1.9816 1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4999 0.4814 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3544 1.8787 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7053 0.2692 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4069 -1.2915 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6766 1.6746 -2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0482 -0.0117 -2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1426 1.2851 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0425 2.6960 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 3.3084 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5231 2.9023 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1653 -3.5279 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 -1.9219 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6404 1.9985 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4224 2.7801 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 -3.6283 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0153 -4.0807 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8762 3.5336 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3576 2.6531 1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0446 -1.8066 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6562 -2.5236 -2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2712 -1.2863 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6084 0.6053 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7160 0.9356 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5807 2.2761 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4979 2.5952 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2662 0.4295 2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1385 -1.0615 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2092 2.1718 -3.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4682 2.0336 -2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4566 3.1468 -1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0489 -2.5573 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2935 -1.5662 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3046 -2.6784 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 27 1 0 0 0 0
5 30 1 0 0 0 0
6 29 1 0 0 0 0
6 31 1 0 0 0 0
7 12 2 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
17 18 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 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
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
26 28 2 0 0 0 0
26 57 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,5S)-5-butanoyl-4-[2-(3,4-dimethoxyphenyl)ethylimino]-2,2-dimethyl-6-oxocyclohexane-1-carboxylate
4.2 InChl
InChI=1S/C24H33NO6/c1-7-8-17(26)20-16(14-24(2,3)21(22(20)27)23(28)31-6)25-12-11-15-9-10-18(29-4)19(13-15)30-5/h9-10,13,20-21H,7-8,11-12,14H2,1-6H3/t20-,21-/m0/s1
4.3 InChlKey
QAIFJCYZUDVLIP-SFTDATJTSA-N
4.4 Canonical SMILES
CCCC(=O)[C@@H]1C(=NCCC2=CC(=C(C=C2)OC)OC)CC([C@@H](C1=O)C(=O)OC)(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
