3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
1.8529 0.7957 -0.6517 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5805 -2.3850 0.6951 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7976 -0.3639 -1.7346 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3262 -2.5305 1.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5838 -1.8164 -0.1124 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6097 2.2328 -2.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4479 -3.4845 0.6478 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8778 3.3492 1.7498 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4618 0.0083 -0.5317 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0050 -0.2249 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2903 -1.2326 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9566 1.1776 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4259 -1.3582 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7727 -2.3364 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8729 -1.5251 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2111 0.6645 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 2.3015 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9288 1.1278 1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7008 -1.1909 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7530 -0.4129 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0230 1.8337 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8865 3.3543 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3979 2.2333 2.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1176 -0.2176 -2.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5198 0.2254 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4738 2.3711 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5592 0.2684 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 -0.5058 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0920 1.5991 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8718 2.6755 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4338 -3.5739 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9463 -4.2477 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2752 4.2590 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4000 2.2501 3.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4953 -1.1838 -2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0656 0.4665 -3.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7853 0.2103 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1470 3.0046 -2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 15 2 0 0 0 0
5 19 2 0 0 0 0
6 21 1 0 0 0 0
6 38 1 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 22 2 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
11 19 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
15 20 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 26 1 0 0 0 0
18 23 2 0 0 0 0
18 27 1 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-2-amino-6-(hydroxymethyl)-8-oxo-4-pyridin-4-yl-4H-pyrano[3,2-b]pyran-3-carboxylate
4.2 InChl
InChI=1S/C16H14N2O6/c1-22-16(21)12-11(8-2-4-18-5-3-8)14-13(24-15(12)17)10(20)6-9(7-19)23-14/h2-6,11,19H,7,17H2,1H3/t11-/m1/s1
4.3 InChlKey
WHKVAAZMQSDZJZ-LLVKDONJSA-N
4.4 Canonical SMILES
COC(=O)C1=C(OC2=C([C@@H]1C3=CC=NC=C3)OC(=CC2=O)CO)N
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
