3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
2.5026 0.5225 0.6675 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2121 -1.4419 -0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3749 -1.2957 -0.7172 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3214 1.3124 -0.3921 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9671 -4.5876 0.6469 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0904 0.5221 1.3010 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0440 -0.7115 -0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8522 2.9014 0.5482 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8487 -3.9764 2.5586 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 3.4110 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1004 3.7591 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5505 3.4907 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1390 3.8500 -1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3519 4.3366 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0601 2.7867 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0236 1.7972 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 -1.8064 0.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3053 -0.4876 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2809 2.1162 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2137 -2.3144 1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4167 -1.7269 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5814 -0.2904 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1640 1.0665 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2911 -1.8847 -2.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6924 -1.4174 -1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6774 -3.7370 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0785 -1.6835 -2.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0446 -1.1299 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0513 -1.0815 -1.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 -0.8994 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3650 -0.8022 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6653 -0.6202 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6720 -0.5716 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0422 -0.2836 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3896 0.8774 1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4544 2.7391 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0307 4.4005 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3991 4.7689 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9170 3.3521 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3575 3.9144 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8649 2.4797 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3542 2.8637 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0560 4.5292 -2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2065 5.3856 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2483 4.2945 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5255 3.7681 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7977 2.4168 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2771 -2.5553 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6806 3.1168 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4727 -1.6478 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0957 -2.3103 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0863 -2.1150 -2.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5440 -1.7303 -3.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2472 -0.9102 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6315 -3.2659 3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 -4.8879 2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8440 -1.2559 -2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5955 -0.9304 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1372 -0.7656 -2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8768 -0.4568 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2622 1.5171 2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9401 -0.0207 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9388 1.4333 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 54 1 0 0 0 0
4 23 2 0 0 0 0
5 26 2 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 34 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 26 1 0 0 0 0
9 55 1 0 0 0 0
9 56 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 19 2 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 49 1 0 0 0 0
20 26 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 24 2 0 0 0 0
22 23 1 0 0 0 0
24 27 1 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
27 53 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 57 1 0 0 0 0
30 32 2 0 0 0 0
30 58 1 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 33 1 0 0 0 0
32 60 1 0 0 0 0
33 34 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[5-[3-amino-1-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-oxopropyl]furan-2-yl]benzoate
4.2 InChl
InChI=1S/C26H28N2O7/c1-33-26(32)17-7-5-16(6-8-17)21-9-10-22(35-21)19(14-23(27)30)25-24(31)20(29)13-18(34-25)15-28-11-3-2-4-12-28/h5-10,13,19,31H,2-4,11-12,14-15H2,1H3,(H2,27,30)
4.3 InChlKey
SYFOFUHOAMFJLR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C(CC(=O)N)C3=C(C(=O)C=C(O3)CN4CCCCC4)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
