3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-0.5382 -0.0318 -0.7596 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3129 -3.5582 -1.3187 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 -2.9619 -3.3796 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6673 -1.9886 3.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3770 2.1102 -0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1172 2.9327 1.3652 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3638 -3.5527 1.9887 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6370 1.9596 -0.5952 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0002 1.4108 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6503 3.4186 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7171 1.7361 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3232 3.8097 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7329 3.2372 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9491 1.5999 -1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4188 0.2087 -1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9534 -1.3955 0.5474 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0234 -1.2926 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7655 -0.7236 -2.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1793 -1.1829 1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 -0.4526 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2470 -2.3084 -1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1877 -2.0774 -2.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0896 0.8246 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2723 -0.8657 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6276 -2.3953 2.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1757 1.6887 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3583 -0.0016 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3101 1.2755 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5027 -3.0345 3.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4974 1.6112 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9746 0.3195 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5866 1.8025 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6229 3.8023 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1649 3.9076 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2147 1.2231 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7445 1.3565 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3612 4.9015 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7229 3.4427 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3790 3.7323 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1563 3.4399 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5879 1.7758 -2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0736 2.2496 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3857 -2.4044 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 -0.5274 -3.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4971 -0.3214 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8739 -0.9955 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2097 1.1733 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3213 -1.8579 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2051 -0.3898 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0336 -4.1151 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2592 3.0437 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2887 -2.5776 4.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9201 -3.7121 4.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9691 -3.5799 2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2514 2.4051 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2387 1.3988 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9529 0.7499 -0.2562 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 21 1 0 0 0 0
2 50 1 0 0 0 0
3 22 2 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 28 1 0 0 0 0
5 30 1 0 0 0 0
6 26 1 0 0 0 0
6 51 1 0 0 0 0
7 25 2 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
9 11 1 0 0 0 0
9 31 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 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 25 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
24 27 2 0 0 0 0
24 48 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate
4.2 InChl
InChI=1S/C22H27NO7/c1-28-19-7-6-14(10-17(19)24)16(12-20(26)29-2)22-21(27)18(25)11-15(30-22)13-23-8-4-3-5-9-23/h6-7,10-11,16,24,27H,3-5,8-9,12-13H2,1-2H3
4.3 InChlKey
KMBFAEPGJWDSGH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(CC(=O)OC)C2=C(C(=O)C=C(O2)CN3CCCCC3)O)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
