3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-3.5432 0.9843 1.0928 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5806 -0.8406 2.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1101 2.1695 0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9502 0.5860 2.4283 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4102 -0.4893 0.7523 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8483 1.0585 1.0164 N 0 0 2 0 0 0 0 0 0 0 0 0
1.8776 -1.7433 -0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2254 1.0912 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0046 -0.3261 0.3763 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2329 1.6012 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8383 1.0290 -1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1106 1.9827 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 -0.1358 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0963 2.4131 -2.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4009 3.3608 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9783 3.2573 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2227 -0.9907 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8552 -0.3788 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1010 -2.4667 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9026 -1.6765 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0500 -0.1571 -1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3166 -1.6142 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1449 -2.7525 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2922 -1.2330 -2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3397 -2.5308 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4025 -1.7257 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2159 -0.5967 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5687 0.1242 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4416 -0.9651 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3083 2.6912 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7424 1.2174 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1884 0.4631 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7949 0.4939 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0781 1.4935 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 2.1156 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6561 -1.0435 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6458 0.1034 2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1440 2.9282 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5796 2.3065 -3.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4873 3.9651 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1093 3.8940 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 2.8125 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0970 4.2604 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5018 -1.7879 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1179 -3.3334 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0942 -2.8286 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7700 -1.8756 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0218 0.8443 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 -3.7627 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4447 -1.0605 -3.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5291 -3.3685 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5871 -2.5200 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1558 -0.3402 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7887 1.0457 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 18 1 0 0 0 0
2 17 2 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
7 44 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 24 2 0 0 0 0
21 48 1 0 0 0 0
22 26 2 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
27 28 2 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-2-(benzenesulfonyl)-N-(furan-2-ylmethyl)-2-azaspiro[4.5]decane-4-carboxamide
4.2 InChl
InChI=1S/C21H26N2O4S/c24-20(22-14-17-8-7-13-27-17)19-15-23(16-21(19)11-5-2-6-12-21)28(25,26)18-9-3-1-4-10-18/h1,3-4,7-10,13,19H,2,5-6,11-12,14-16H2,(H,22,24)/t19-/m1/s1
4.3 InChlKey
FEPHTYJSKFILNR-LJQANCHMSA-N
4.4 Canonical SMILES
C1CCC2(CC1)CN(C[C@@H]2C(=O)NCC3=CC=CO3)S(=O)(=O)C4=CC=CC=C4
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
