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
-2.6676 1.4841 -1.2063 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8184 1.2014 1.7376 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5903 -0.8665 0.9313 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2611 2.5419 0.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1614 0.7738 -0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5130 0.0897 0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6226 1.4304 -0.8694 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2987 -2.2121 0.3132 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3165 1.8537 0.5908 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1616 0.8079 -0.0740 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4733 2.3133 -0.5661 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0173 0.4148 1.0977 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5547 2.3113 -1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9456 0.4005 2.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 1.6213 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8670 -0.9070 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 0.5453 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6008 -2.5859 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9630 -0.3270 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6471 -2.5562 -1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8042 -1.4532 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9353 -0.3174 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6177 -2.5698 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7489 -1.4340 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5901 -2.5602 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9226 2.7121 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5950 -0.0694 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0671 3.3178 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7776 1.1727 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9578 3.3168 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1975 1.9169 -2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3254 0.8478 3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5782 -0.6062 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4345 0.6095 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4472 -0.4087 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8764 0.5606 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6623 -2.9512 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3465 -1.8974 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8187 -3.5931 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9004 -3.2339 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4426 -1.5517 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6343 -2.8640 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0766 -1.4906 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0634 0.5571 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4985 -3.4448 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5061 -1.4265 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2244 -3.4291 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 15 2 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 16 2 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 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,3aS,6S,6aS)-3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
4.2 InChl
InChI=1S/C17H22N2O6/c1-2-18-17(21)25-13-9-24-15-12(8-23-16(13)15)19-14(20)10-22-11-6-4-3-5-7-11/h3-7,12-13,15-16H,2,8-10H2,1H3,(H,18,21)(H,19,20)/t12-,13-,15-,16+/m0/s1
4.3 InChlKey
YDXLMKSSNXSNKK-DARAHFNDSA-N
4.4 Canonical SMILES
CCNC(=O)O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2NC(=O)COC3=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
