3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
3.4828 -1.4974 0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0217 -1.8479 -1.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4496 -1.1723 -0.1342 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8492 -0.3382 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1343 -0.9796 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1211 -0.4334 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2370 -1.1929 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5998 -1.9377 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7677 -0.4231 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3808 1.1234 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5771 -1.8892 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2801 -0.5365 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6026 -0.8359 1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0033 -1.6079 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4979 1.5812 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8368 1.9865 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9232 2.9096 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4115 3.3148 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4684 3.7764 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8887 -2.0503 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5757 -0.5059 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 0.4791 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8864 -0.4881 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3072 -2.9554 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0028 -1.4338 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4847 0.6201 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3441 -0.9612 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3520 -2.6909 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6177 -1.9941 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7675 0.2574 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 -0.4670 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9310 0.2031 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7699 -1.2772 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4676 -2.5587 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8784 -1.6659 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8509 0.9474 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5096 1.6761 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6033 3.2712 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7632 3.9897 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7988 4.8110 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 7 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-phenyloxan-4-yl)-pyrrolidin-1-ylmethanone
4.2 InChl
InChI=1S/C16H21NO2/c18-15(17-10-4-5-11-17)16(8-12-19-13-9-16)14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2
4.3 InChlKey
OITWUAYOICOFTF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)C(=O)C2(CCOCC2)C3=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
