3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
2.8537 -1.5147 -1.1069 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7530 -0.3707 -1.2805 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2538 2.1029 -0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6736 1.0863 0.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1082 -1.3060 -2.5195 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2542 -2.7539 -0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3236 -1.1660 0.9194 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2657 0.6614 -0.4897 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 -1.2388 -0.7816 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5611 -2.0679 2.5835 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0707 0.6930 0.0114 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4523 0.0707 0.0537 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5849 0.0441 -1.1822 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3231 1.2324 0.4681 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5874 -0.2238 -2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6588 2.3946 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2970 -0.0103 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6284 -0.2008 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7306 -0.1015 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6488 -0.1861 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2165 0.8187 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 0.8701 1.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8383 1.8747 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8652 1.9005 1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0477 -1.2260 1.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6984 -1.3831 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4793 0.5893 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5140 -0.7970 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3098 0.6918 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2459 1.3887 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 -1.1185 -2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 0.6306 -2.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9980 2.5040 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8365 3.3460 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7029 -1.8288 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2782 0.1554 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8071 -0.9523 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2098 0.8308 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3005 0.9065 2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3004 2.6779 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3489 2.7232 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8015 -1.5832 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0491 -2.2568 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3000 -0.5169 0.8778 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 9 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
7 19 1 0 0 0 0
7 26 1 0 0 0 0
8 19 2 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
10 25 3 0 0 0 0
11 12 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 16 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[[(3S,3aR,6R,6aS)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
4.2 InChl
InChI=1S/C16H18N2O7S/c1-22-14(19)9-23-12-8-25-15-11(7-24-16(12)15)18-26(20,21)13-5-3-2-4-10(13)6-17/h2-5,11-12,15-16,18H,7-9H2,1H3/t11-,12+,15+,16+/m0/s1
4.3 InChlKey
UHPDQOPKEMPCLJ-UAXWRAGISA-N
4.4 Canonical SMILES
COC(=O)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NS(=O)(=O)C3=CC=CC=C3C#N
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
