3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
1.8565 -4.2877 -1.2828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8320 -4.7072 -0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9785 0.2416 -1.2882 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4210 3.3203 -0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8918 -1.4600 -0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5144 0.7227 1.3329 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3351 1.4502 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4745 3.6410 0.4769 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2204 -2.2796 0.9971 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8029 -2.3913 -0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2767 -3.8416 -0.0714 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7077 -3.7260 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0042 -4.6063 0.2401 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3307 -1.2912 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1717 -1.4554 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5419 -0.1954 1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 -0.2024 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1837 -0.5318 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3121 0.5301 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0974 0.6286 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1317 2.8444 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7319 1.0029 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0691 3.7578 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5845 2.0149 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4639 1.6007 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8657 0.4379 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5989 2.3818 -1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0005 1.2190 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3671 2.1911 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5301 2.9911 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3030 -1.9451 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3492 -2.2134 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0077 -3.9698 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3786 -4.0163 2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7977 -3.8263 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1939 -5.6194 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6891 -1.7709 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0441 -5.2367 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6475 -5.1662 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0567 -2.2937 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9199 -0.0102 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8303 -0.6534 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0977 3.1633 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3408 2.9280 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8451 0.0215 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0873 0.9188 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0047 4.7793 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8020 3.7891 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3271 2.0358 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6425 1.7459 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8807 1.7615 -2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5985 -0.2829 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8725 3.1348 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5856 1.0638 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 38 1 0 0 0 0
2 13 1 0 0 0 0
2 39 1 0 0 0 0
3 17 2 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
5 37 1 0 0 0 0
6 16 1 0 0 0 0
6 19 2 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 30 3 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 18 2 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-cyano-N-[(1R,2S,3R,5R)-2,3-dihydroxy-5-(6-morpholin-4-ylpyridin-3-yl)cyclopentyl]benzamide
4.2 InChl
InChI=1S/C22H24N4O4/c23-12-14-1-3-15(4-2-14)22(29)25-20-17(11-18(27)21(20)28)16-5-6-19(24-13-16)26-7-9-30-10-8-26/h1-6,13,17-18,20-21,27-28H,7-11H2,(H,25,29)/t17-,18-,20-,21-/m1/s1
4.3 InChlKey
PDDNYMBINFBOKQ-VURPSTOHSA-N
4.4 Canonical SMILES
C1COCCN1C2=NC=C(C=C2)[C@H]3C[C@H]([C@H]([C@@H]3NC(=O)C4=CC=C(C=C4)C#N)O)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
