3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
3.0726 -1.7367 -1.8063 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9623 -1.6976 2.5062 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4574 0.7152 -1.7121 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2190 0.5949 -0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1984 0.8511 -1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2137 -0.1471 0.0647 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8536 -1.0364 0.1316 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2279 3.7535 -0.4801 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5502 -1.3343 0.6146 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7204 -2.0819 -0.4623 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5725 -2.2694 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 -1.8032 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3981 1.0010 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7639 -0.1694 -1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4418 -1.4330 -1.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6529 -0.7313 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4584 -2.6195 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2824 1.9964 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7106 -0.4758 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9050 -2.3641 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4896 -1.2922 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2955 2.1048 1.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2039 2.8362 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2749 3.0366 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6074 -0.0153 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2864 3.8300 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0572 -0.0203 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9848 0.8821 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7669 -0.9199 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0778 -0.5030 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9018 2.0502 -1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3009 -1.0017 1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8750 -0.9859 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8636 -3.1667 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4629 -2.4185 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1257 -3.2440 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3419 1.4989 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5019 0.6736 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6178 -1.2567 -3.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0782 -2.2623 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2411 -0.0713 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 -3.4559 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0870 0.3745 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 -3.0082 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6038 -2.3032 2.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3095 1.4680 2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9455 2.8105 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3381 -1.6848 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4945 3.1377 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5122 4.5716 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3917 -1.7708 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5445 1.7554 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8794 2.5268 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2165 2.7995 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0929 -1.8835 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0452 -1.2806 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7358 -0.2334 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 45 1 0 0 0 0
3 14 2 0 0 0 0
4 28 1 0 0 0 0
4 30 1 0 0 0 0
5 25 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
7 48 1 0 0 0 0
8 23 1 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
17 20 2 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 23 2 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
26 50 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
30 32 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-3-ylmethyl)morpholin-2-yl]phenyl]-2,5-dimethylfuran-3-carboxamide
4.2 InChl
InChI=1S/C24H25N3O5/c1-15-10-20(16(2)32-15)24(30)26-19-7-5-18(6-8-19)23-21(13-28)27(22(29)14-31-23)12-17-4-3-9-25-11-17/h3-11,21,23,28H,12-14H2,1-2H3,(H,26,30)/t21-,23-/m1/s1
4.3 InChlKey
VZNPYKMGVPUKAF-FYYLOGMGSA-N
4.4 Canonical SMILES
CC1=CC(=C(O1)C)C(=O)NC2=CC=C(C=C2)[C@@H]3[C@H](N(C(=O)CO3)CC4=CN=CC=C4)CO
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
