3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
1.2276 -4.7029 -1.0328 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4397 0.3829 -0.7413 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2554 -0.1673 2.3278 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7275 -0.4719 1.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7073 -1.0155 -0.1476 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1436 2.1866 -0.8891 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9204 1.3358 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 3.3892 -0.2917 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1044 3.6827 0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8998 -2.2195 -0.9822 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6043 -3.1658 -1.5820 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5444 -0.0968 0.6231 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2308 0.9734 -0.2337 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7477 -0.8420 1.1783 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7587 -0.7782 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4216 1.5613 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 -1.8104 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1157 1.6776 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3478 2.6655 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8937 2.6446 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3527 1.3299 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7191 0.8832 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9299 -0.0644 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3356 -0.5002 1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0255 -2.7518 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0537 -4.1263 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9527 0.3998 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5474 1.7927 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5584 -1.8734 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6726 -1.6463 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7932 -0.6932 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9703 2.3571 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1429 0.8156 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2848 -1.6246 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4457 -2.3927 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1970 -1.1518 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0592 -0.6362 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7702 3.1147 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6163 3.3439 0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3384 0.7240 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8886 2.0550 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5063 1.6063 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6523 0.8250 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1884 1.5841 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4810 -0.8031 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0084 -0.0565 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2401 -0.8121 2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8349 -1.2548 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5192 -4.7761 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 26 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 14 1 0 0 0 0
3 37 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 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 9 2 0 0 0 0
9 20 1 0 0 0 0
10 11 2 0 0 0 0
10 25 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 25 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R,5R)-5-[[4-(morpholin-4-ylmethyl)triazol-1-yl]methyl]-4-(thiadiazol-4-ylmethylamino)oxolan-3-ol
4.2 InChl
InChI=1S/C15H23N7O3S/c23-13-9-25-14(15(13)16-5-11-10-26-20-18-11)8-22-7-12(17-19-22)6-21-1-3-24-4-2-21/h7,10,13-16,23H,1-6,8-9H2/t13-,14+,15+/m0/s1
4.3 InChlKey
CPTCAZJQJXCYHP-RRFJBIMHSA-N
4.4 Canonical SMILES
C1COCCN1CC2=CN(N=N2)C[C@@H]3[C@@H]([C@H](CO3)O)NCC4=CSN=N4
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
