3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
2.3276 2.5522 -0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2544 0.5658 0.3167 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7582 -0.6077 -1.5348 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0296 -1.6246 0.6173 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2431 0.4885 0.6750 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3747 -0.8509 0.7215 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0495 -0.8539 1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6671 0.2868 -0.8038 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0657 1.2900 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4718 -1.8536 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5129 -1.5851 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7812 -0.7605 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3416 1.3230 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1228 -0.1792 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5651 0.5588 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0543 0.7884 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8859 0.4621 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1601 -2.6066 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0007 1.0654 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6401 -0.8059 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7468 -0.7009 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9850 -1.4239 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6059 1.2631 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0290 2.2379 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2555 1.5486 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2567 -2.4313 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3739 -2.4771 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2871 -1.7452 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6674 -2.5705 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1240 -0.1171 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6193 -1.2977 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0368 -0.5890 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3943 -0.2451 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2606 -1.1849 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4545 0.3943 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4445 1.1956 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0623 1.8103 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5451 1.2076 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9233 -0.5442 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 30 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
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 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 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,10S)-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
4.2 InChl
InChI=1S/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2/t10?,11?,12-,13+/m0/s1
4.3 InChlKey
VTIPIBIDDZPDAV-IFWUJCSASA-N
4.4 Canonical SMILES
C=CCC1C2CC(CN1)C3CCCC(=O)N3C2
4.5 lsomeric SMILES
C=CC[C@H]1C2CC(CN1)[C@H]3CCCC(=O)N3C2
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
