3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-9.7143 2.4206 0.6165 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0037 3.0650 0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4431 1.0278 1.9893 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6933 -1.7587 -0.8256 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1168 -1.0823 2.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0943 0.1975 -0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6620 0.5048 -0.3206 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5050 -0.7224 0.9234 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5604 0.1025 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6328 1.1975 0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4841 -1.1039 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1738 1.4742 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2922 2.5433 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9956 -1.0605 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0862 0.7136 -0.3893 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3748 -0.3964 -0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2244 -1.6850 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4571 2.1414 -0.8120 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9827 -0.3568 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8322 -1.6454 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2128 -0.9813 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8574 2.5246 -2.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6732 0.3703 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0768 -0.7333 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5941 -0.7775 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7852 -0.9390 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9151 -1.7364 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9439 0.1409 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8415 -0.8613 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5230 -1.7789 -1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5519 0.0985 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5846 -0.9035 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8973 -0.2626 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9134 -0.5992 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8912 0.8806 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5502 1.3531 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8311 -1.8340 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8022 -1.4802 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2639 1.4173 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9359 1.8348 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9903 2.9415 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9976 3.2733 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4870 0.0235 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9550 0.0857 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6938 -2.2072 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5478 2.2362 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5130 0.1626 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2444 -2.1367 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0870 1.3147 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1768 3.5350 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7629 2.5471 -2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1741 1.8327 -2.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0321 3.0692 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4304 -2.4545 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4583 0.8786 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7862 -1.2309 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9832 -2.5320 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0348 0.8153 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9906 -1.3603 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 18 1 0 0 0 0
2 53 1 0 0 0 0
3 23 2 0 0 0 0
4 24 2 0 0 0 0
5 8 1 0 0 0 0
5 59 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
7 49 1 0 0 0 0
8 23 1 0 0 0 0
8 56 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
17 20 2 0 0 0 0
17 45 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
19 21 2 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 26 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
24 25 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 32 3 0 0 0 0
27 30 1 0 0 0 0
27 54 1 0 0 0 0
28 31 2 0 0 0 0
28 55 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
4.2 InChl
InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1
4.3 InChlKey
FQYBTYFKOHPWQT-VGSWGCGISA-N
4.4 Canonical SMILES
CC(C(C(=O)NO)NC(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)CN3CCOCC3)O
4.5 lsomeric SMILES
C[C@H]([C@@H](C(=O)NO)NC(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)CN3CCOCC3)O
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
