3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-4.6327 -3.1272 -1.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4045 -0.0116 0.7419 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5196 3.4795 1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3774 2.0523 -3.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3403 2.8872 3.3974 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4627 -2.3008 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0652 3.5596 -1.9250 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5479 -1.9443 0.4776 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6204 -3.3974 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8964 -1.3619 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 -1.6330 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 1.3398 -0.4948 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3235 -3.6973 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 -1.7105 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3193 -0.2505 1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 1.2369 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4142 1.1745 -1.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3123 0.3636 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0752 2.2420 1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6671 0.6717 2.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0522 2.0123 2.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4373 0.7323 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2461 -0.9005 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 2.4157 -2.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4961 -0.1629 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3049 -1.7958 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4299 -1.4270 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1717 3.1296 -3.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3290 -3.5762 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 -3.8712 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6138 -3.8301 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8543 -0.2708 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5057 -1.7484 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5545 -1.8086 2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0336 -2.3092 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6156 2.3380 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7540 -3.3174 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4311 -4.7792 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0436 -1.2630 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5964 -1.3292 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2849 0.3291 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1266 0.9863 -2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3849 0.4765 3.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5010 1.7133 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3787 -1.2273 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3696 0.1297 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1863 -2.7624 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1675 4.0302 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9518 2.7058 -4.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5549 3.8048 -4.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6470 3.6697 -2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2409 -4.1411 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2643 -3.4852 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4920 -4.1445 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 19 1 0 0 0 0
3 48 1 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 21 2 0 0 0 0
6 27 1 0 0 0 0
6 29 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 20 2 0 0 0 0
16 19 2 0 0 0 0
17 24 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 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
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-(4-methoxyphenyl)propanoate
4.2 InChl
InChI=1S/C21H25NO7/c1-26-15-5-3-14(4-6-15)17(12-19(24)27-2)21-20(25)18(23)11-16(29-21)13-22-7-9-28-10-8-22/h3-6,11,17,25H,7-10,12-13H2,1-2H3
4.3 InChlKey
FTSFEGYKDQAQRV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(CC(=O)OC)C2=C(C(=O)C=C(O2)CN3CCOCC3)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
