3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-3.3256 -0.9004 -0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1750 -2.0803 -0.7000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1615 0.7724 -0.1552 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3184 0.1127 0.0607 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0543 0.4893 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0571 0.5619 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 1.1574 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6717 0.0491 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0624 0.6200 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4172 1.0586 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 0.3108 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6683 -1.0525 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1622 0.5840 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5587 0.1329 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9521 -1.1611 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4266 1.0193 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2438 -1.5786 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7183 0.6017 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1268 -0.6973 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4137 -0.0445 2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9720 1.5978 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4030 2.2432 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1048 0.9822 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0463 0.2042 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7124 -1.0316 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1285 -0.4309 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6720 1.1856 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5961 1.0638 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 2.0578 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1816 -0.7586 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5363 0.8431 -1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3237 0.2397 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 0.0645 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 1.6540 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2712 -1.8564 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1171 2.0322 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5618 -2.5901 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4059 1.2876 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1325 -1.0224 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
4.2 InChl
InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)
4.3 InChlKey
FVNFBBAOMBJTST-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC12CNC(=O)O2)CCC3=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
