3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
3.1507 -1.9741 -1.3266 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2346 2.9199 -1.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9956 3.4401 1.4231 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 0.1344 1.9018 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4352 -3.0826 -0.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 0.8865 -0.2069 N 0 0 1 0 0 0 0 0 0 0 0 0
2.7600 0.6953 -0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0814 -0.9077 0.4158 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2763 2.5484 -0.6810 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0558 2.2731 0.6023 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4841 2.0766 0.1360 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4905 1.3358 -1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5433 2.9454 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6674 1.7542 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7784 -0.5365 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6268 1.5509 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6612 -1.1468 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6302 0.4184 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3260 -0.1720 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8643 -1.9548 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3225 -1.6460 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5715 -1.5577 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1149 -2.6225 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1869 -3.7956 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6958 -3.5828 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3860 3.4124 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6761 1.4408 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2180 2.4226 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2379 0.5421 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9512 1.5514 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7614 3.9869 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2783 2.6121 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1993 1.6400 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3592 2.8035 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2137 -0.7061 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8298 -1.0886 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2012 2.4760 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0647 1.4105 1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4797 -2.2278 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4032 -0.7868 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2405 0.3156 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3107 0.6988 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5102 0.3425 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0686 3.5571 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4234 -0.9604 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7840 -1.2191 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8528 -2.5721 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4471 -2.5703 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5789 -4.7472 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6309 -4.2950 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 10 1 0 0 0 0
3 44 1 0 0 0 0
4 19 2 0 0 0 0
5 20 2 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
7 43 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 25 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]thiophene-2-carboxamide
4.2 InChl
InChI=1S/C17H25N3O4S/c1-12(21)20-6-3-5-19(7-8-20)10-14-16(22)13(11-24-14)18-17(23)15-4-2-9-25-15/h2,4,9,13-14,16,22H,3,5-8,10-11H2,1H3,(H,18,23)/t13-,14-,16+/m0/s1
4.3 InChlKey
MHTHLKGLEZYJQE-OFQRWUPVSA-N
4.4 Canonical SMILES
CC(=O)N1CCCN(CC1)C[C@H]2[C@@H]([C@H](CO2)NC(=O)C3=CC=CS3)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
