3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-0.2124 -0.7024 0.6134 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3184 -0.9468 -1.3272 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0695 2.5724 -1.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 -2.9498 -2.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3437 2.5728 -1.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6846 -0.6182 0.5541 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2625 -0.4731 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7290 -0.5878 1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0363 0.8400 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5180 0.7214 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1143 0.9558 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1932 0.6522 0.8562 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9093 -1.8550 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4040 0.3583 2.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 -0.4698 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5489 -1.7088 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4468 1.9834 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4511 1.2929 2.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 -1.0988 2.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0451 -1.1807 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1100 -2.4842 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2502 -2.2648 -1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3798 2.4013 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1595 2.9896 -2.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4711 -0.4672 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9303 -1.3133 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4149 -1.4376 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2733 -0.6661 2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3415 1.6853 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4943 0.9039 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3180 0.7013 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8576 1.5586 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9006 0.2150 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5847 1.9442 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1936 0.7753 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4587 -2.7049 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7423 -2.1124 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4557 0.5532 2.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4322 1.9242 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9384 2.8100 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1561 2.3428 2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5839 1.0746 4.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4234 1.1741 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9721 -1.2320 3.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9586 -1.7880 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6673 -1.4019 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7131 -3.2692 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4875 -1.5831 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2387 3.0822 -2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3052 3.9637 -2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2274 2.2410 -3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 20 1 0 0 0 0
2 48 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 22 2 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 38 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 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-4-methylpentanoate
4.2 InChl
InChI=1S/C18H27NO5/c1-12(2)14(10-16(21)23-3)18-17(22)15(20)9-13(24-18)11-19-7-5-4-6-8-19/h9,12,14,22H,4-8,10-11H2,1-3H3
4.3 InChlKey
VGINAJPXGXYONA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(CC(=O)OC)C1=C(C(=O)C=C(O1)CN2CCCCC2)O
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
