3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-3.3090 0.1313 0.6360 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9911 2.1741 1.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4044 -0.9166 0.8064 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7936 -0.2766 -0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9256 -0.4967 -1.7164 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1106 1.5276 -0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5780 2.1204 -1.2341 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5514 1.2188 -1.7475 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4635 1.9281 -2.2042 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9403 -2.0740 -0.3816 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5873 0.3776 1.3365 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7983 0.8898 0.6148 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3692 1.5364 1.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7334 -0.2582 0.8706 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6457 2.6866 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7603 -1.4372 0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7579 -0.3506 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9395 -0.7510 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4891 -1.6264 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3118 0.9813 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6828 -2.2076 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7527 -2.7710 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8088 -1.2050 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9267 -1.2012 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 0.2704 2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 1.0001 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 1.5560 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1207 -0.2185 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4743 3.5678 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6245 2.9905 2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9152 -2.2229 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8423 -1.8794 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0348 0.4840 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8621 -0.6999 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0840 -0.1090 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 -1.6815 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2112 -1.6947 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6190 -2.7718 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1993 -2.2691 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8162 -3.1107 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1971 -3.6321 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3935 -2.2175 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2274 -0.9277 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9136 -2.6448 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7562 -2.1747 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 9 2 0 0 0 0
8 9 1 0 0 0 0
8 20 2 0 0 0 0
10 24 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(3R,3aR,6R,6aR)-3-(5-cyclopentylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
4.2 InChl
InChI=1S/C14H21N5O4S/c15-11(20)7-21-10-6-23-12-9(5-22-13(10)12)19-14(16-17-18-19)24-8-3-1-2-4-8/h8-10,12-13H,1-7H2,(H2,15,20)/t9-,10-,12-,13+/m1/s1
4.3 InChlKey
FWRKILVLTAEKJR-WFFHOREQSA-N
4.4 Canonical SMILES
C1CCC(C1)SC2=NN=NN2[C@@H]3CO[C@@H]4[C@@H]3OC[C@H]4OCC(=O)N
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
