3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
-4.5681 0.2376 -0.3091 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9633 -1.9424 3.1789 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0294 0.3784 0.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 -1.9666 -0.7776 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6194 -1.8694 0.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1639 0.9001 -1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1583 1.0973 0.6166 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6122 1.9055 1.5316 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8367 1.9691 1.6664 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6455 2.4380 2.1726 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5516 -0.8069 1.3839 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1206 2.1598 -0.8800 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8967 -1.0117 0.2911 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4710 -0.7652 0.8965 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3025 0.3287 -0.2903 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2195 -2.0313 0.5538 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0403 0.9710 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6619 -2.3703 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5097 1.1396 0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3930 -1.5213 1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1955 0.7473 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1336 -0.3350 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3053 0.0701 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3230 0.3704 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4975 -0.5891 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6164 -1.2350 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8942 0.8364 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0687 -0.1230 -2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7794 -1.2302 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0721 0.0921 -1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2671 0.5897 -2.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1221 1.5662 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6112 -1.4440 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4312 -0.5372 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8677 0.2257 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9340 -2.8394 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0647 2.0592 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3312 0.7342 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7269 -3.4395 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1705 -1.8307 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0809 -0.5786 2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2733 0.4853 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2901 1.8352 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8084 0.5607 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5768 -1.1288 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0923 -2.0955 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5818 -0.3148 -3.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3350 -2.0837 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8503 0.5970 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7000 0.9462 -3.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 20 2 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
6 23 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
8 10 2 0 0 0 0
9 10 1 0 0 0 0
9 19 2 0 0 0 0
11 20 1 0 0 0 0
11 22 1 0 0 0 0
11 41 1 0 0 0 0
12 32 3 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 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
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 44 1 0 0 0 0
25 28 1 0 0 0 0
25 45 1 0 0 0 0
26 29 1 0 0 0 0
26 46 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 31 2 0 0 0 0
28 47 1 0 0 0 0
29 30 2 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
O-[[(3S,3aR,6R,6aS)-3-[5-(furan-2-ylmethylsulfanyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]] N-(3-cyanophenyl)carbamothioate
4.2 InChl
InChI=1S/C20H18N6O4S2/c21-8-12-3-1-4-13(7-12)22-20(31)30-16-10-29-17-15(9-28-18(16)17)26-19(23-24-25-26)32-11-14-5-2-6-27-14/h1-7,15-18H,9-11H2,(H,22,31)/t15-,16+,17+,18+/m0/s1
4.3 InChlKey
PHLPXECMRLZPJD-BSDSXHPESA-N
4.4 Canonical SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)OC(=S)NC3=CC=CC(=C3)C#N)N4C(=NN=N4)SCC5=CC=CO5
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
