3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
5.6145 2.0823 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9943 -0.9471 -0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2766 1.3182 1.3228 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5566 -0.6432 -1.4483 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8850 -4.8942 1.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2251 -0.2183 -3.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2517 -3.4639 -0.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6718 3.6311 -1.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5550 1.7342 -0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6567 0.1726 -0.8105 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7053 1.5144 -1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0014 -0.2371 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0946 -0.7941 -1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8954 -1.1661 0.9048 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3067 2.5029 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5714 0.7923 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 -0.7301 -1.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3895 -0.9128 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4152 -0.0905 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 -2.5923 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 -0.6760 -1.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9173 -0.4843 -2.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5575 -0.4399 -2.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1314 1.0958 2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7554 -0.3012 2.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3469 -3.6686 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6770 2.0715 2.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2100 0.6746 3.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4937 1.8609 3.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2957 2.4530 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5394 -6.0171 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6424 2.5324 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8972 3.8409 -1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7006 1.8603 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3157 1.5050 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6653 -0.3275 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9632 -1.2104 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5390 -0.6870 -2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3420 -1.8144 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9931 -1.1233 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3996 3.4898 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6764 2.6135 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9835 0.8446 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5955 0.5194 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7302 -2.6986 2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 -2.8171 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4009 -0.3146 -3.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3519 -1.2013 2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2294 2.9944 3.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1238 0.5128 4.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8462 2.6192 4.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9035 -0.4499 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 3.3767 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5231 2.3431 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4091 -5.9960 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6017 -6.0207 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0783 -6.9279 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7890 4.7441 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7218 3.9872 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1003 2.9948 -2.3925 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 17 1 0 0 0 0
2 18 1 0 0 0 0
3 24 1 0 0 0 0
3 30 1 0 0 0 0
4 21 1 0 0 0 0
4 52 1 0 0 0 0
5 26 1 0 0 0 0
5 31 1 0 0 0 0
6 23 2 0 0 0 0
7 26 2 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 32 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 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 36 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 22 2 0 0 0 0
18 21 2 0 0 0 0
19 24 1 0 0 0 0
19 25 2 0 0 0 0
20 26 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
25 48 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 29 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
30 32 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 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-[2-(2-methoxy-2-oxoethoxy)phenyl]propanoate
4.2 InChl
InChI=1S/C23H27NO9/c1-29-20(26)12-17(16-5-3-4-6-19(16)32-14-21(27)30-2)23-22(28)18(25)11-15(33-23)13-24-7-9-31-10-8-24/h3-6,11,17,28H,7-10,12-14H2,1-2H3
4.3 InChlKey
SBWJLIVGADMGCW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CC(C1=CC=CC=C1OCC(=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
