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
-1.5596 -2.7923 0.4594 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5875 -0.5223 -1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9726 -0.1482 -0.3793 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2232 -1.3476 -0.9056 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8000 -0.5113 -0.1833 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0818 1.8658 -0.4627 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7818 2.1348 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8762 3.0847 0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0305 -0.8120 0.8129 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2469 -0.3909 -0.1429 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6166 -0.8153 2.0877 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6718 0.0374 1.9474 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6248 -0.2951 2.7769 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1502 -0.5866 -0.3475 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1294 -1.4756 0.3942 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1754 -1.3193 -0.2633 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3640 -1.4816 -0.4790 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2474 -2.7771 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7788 -1.3069 -1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2828 -0.2913 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6139 -0.4161 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2877 0.8663 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7907 0.8587 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2508 0.3925 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4481 2.1426 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3614 -0.4441 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4151 1.7794 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6109 0.1401 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7718 1.4975 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6918 2.3457 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7277 0.5881 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1282 0.4397 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3121 -1.1474 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 -1.2055 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9270 -2.4192 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4292 -3.3717 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 -3.2568 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4815 -2.2721 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4513 -0.8118 -2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8362 0.4549 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8195 1.7069 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0908 0.9983 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9829 0.7330 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2586 0.0272 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2455 -1.5151 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5437 2.4208 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8228 3.4145 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3886 0.4091 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3345 0.6234 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2152 2.9661 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 21 2 0 0 0 0
5 28 1 0 0 0 0
5 31 1 0 0 0 0
6 29 1 0 0 0 0
6 31 1 0 0 0 0
7 25 1 0 0 0 0
7 50 1 0 0 0 0
8 25 2 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
10 40 1 0 0 0 0
11 13 2 0 0 0 0
12 13 1 0 0 0 0
12 20 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 30 2 0 0 0 0
27 46 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoic acid
4.2 InChl
InChI=1S/C18H19N5O8/c24-14(3-4-15(25)26)19-10-6-27-17-11(7-28-16(10)17)23-18(20-21-22-23)31-9-1-2-12-13(5-9)30-8-29-12/h1-2,5,10-11,16-17H,3-4,6-8H2,(H,19,24)(H,25,26)/t10-,11-,16+,17+/m0/s1
4.3 InChlKey
OBVKJBUEYYJOEE-BNBDDXAPSA-N
4.4 Canonical SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)N3C(=NN=N3)OC4=CC5=C(C=C4)OCO5)NC(=O)CCC(=O)O
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
