3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
4.5401 1.4377 0.3310 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3324 -0.1223 0.9268 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6677 -2.6715 -0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7780 -1.7320 0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6920 1.1696 1.7477 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6096 2.7936 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2795 -0.0317 -1.3233 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1056 0.7249 -0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7773 -0.7114 0.3425 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7529 -1.2914 -0.5720 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3721 -0.6924 -0.3919 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6146 -0.5182 0.3951 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5271 -1.8999 -0.5065 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6444 -0.1721 1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3016 -2.9777 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7580 0.4793 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5995 -0.7430 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1678 0.9279 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2099 0.1236 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8858 0.1467 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9852 0.0209 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8519 1.0976 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0791 0.8678 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9460 1.9445 -1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0595 1.8295 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1004 -1.2784 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1639 0.1077 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4570 -1.1081 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6683 -2.1662 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8515 0.7807 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6294 -0.9591 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1816 -2.9860 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 -3.9776 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8181 0.8963 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6140 -0.5705 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5651 0.6018 -1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2942 1.9912 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3431 0.8200 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0856 0.2414 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2167 0.4618 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1352 -0.9416 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8592 -1.3881 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0108 -0.7248 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0273 1.2465 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9462 0.7784 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9321 2.6941 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9112 2.4890 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
7 17 2 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
9 17 1 0 0 0 0
9 20 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,3aR,6R,6aS)-3-(propylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
4.2 InChl
InChI=1S/C16H22N2O6S/c1-2-8-25(20,21)18-12-9-22-15-13(10-23-14(12)15)24-16(19)17-11-6-4-3-5-7-11/h3-7,12-15,18H,2,8-10H2,1H3,(H,17,19)/t12-,13+,14+,15+/m0/s1
4.3 InChlKey
ACVZVMNKTRMQMX-GBJTYRQASA-N
4.4 Canonical SMILES
CCCS(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)NC3=CC=CC=C3
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
