3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-3.8286 -0.9611 0.4734 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8233 -0.9714 -0.1049 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5751 2.1069 0.7986 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3255 -1.5344 1.7096 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8402 -1.7280 -0.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3834 -0.1606 0.6167 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2667 -0.3451 0.7605 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6989 1.4081 0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5077 2.3357 -0.9105 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4732 1.3254 -1.2060 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5962 2.2807 -1.6682 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3521 0.9926 -0.0359 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6128 0.1410 0.7369 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3980 -0.0243 -0.3963 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6617 1.1639 1.1163 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4786 -1.2212 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6976 2.3307 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8981 0.7983 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7288 0.5454 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1549 0.1796 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9792 -0.2433 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6587 0.2610 -1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6409 -0.7080 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3073 -0.5846 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9869 -0.0803 -1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8111 -0.5031 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7947 -0.1512 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7360 -1.8088 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0436 -0.6953 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9850 -2.3527 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1388 -1.7961 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0785 1.3563 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 -0.2314 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0094 0.2905 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2580 0.8615 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3002 -1.2925 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8614 -2.1804 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4787 2.3285 2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0836 3.3150 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1300 0.2366 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6510 1.1775 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2742 1.0655 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6122 -0.2924 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0273 0.5870 -2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9506 -0.9090 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3793 -0.0171 -2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8455 -0.7679 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7272 0.7057 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8408 -2.2475 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9420 -0.2619 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0590 -3.2099 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1112 -2.2197 -0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
7 14 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
10 18 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 32 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 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 31 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3R,3aR,6S,6aS)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide
4.2 InChl
InChI=1S/C20H21N5O5S/c26-31(27,13-14-7-3-1-4-8-14)22-16-11-28-19-17(12-29-18(16)19)25-20(21-23-24-25)30-15-9-5-2-6-10-15/h1-10,16-19,22H,11-13H2/t16-,17+,18-,19+/m1/s1
4.3 InChlKey
HAXWLCKLHFLBJK-HCXYKTFWSA-N
4.4 Canonical SMILES
C1[C@H]([C@@H]2[C@@H](O1)[C@H](CO2)N3C(=NN=N3)OC4=CC=CC=C4)NS(=O)(=O)CC5=CC=CC=C5
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
