3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
2.7524 -1.2736 -2.2794 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3951 0.0020 -0.9090 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4920 0.8000 0.1571 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.9924 2.1599 0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3964 2.3899 1.0601 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9077 -0.4661 -0.2854 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4152 -0.5802 0.0975 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6133 -1.6736 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9352 0.8292 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8013 1.9328 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5690 2.1304 0.3845 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3656 3.2669 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2628 -2.0717 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8708 3.3517 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5120 -2.6881 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 -2.8180 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6188 -4.0597 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8052 -4.2034 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4474 -4.8198 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 0.4725 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 -0.0329 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 1.4748 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0382 0.4639 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9264 1.9714 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1008 1.4661 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3676 1.9758 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0015 -0.5545 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2424 -0.1550 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 -1.4853 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 -2.0081 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4525 0.0042 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1158 0.7176 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7504 1.9679 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8905 1.8809 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4706 2.1682 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8662 4.0934 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1538 3.3861 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2610 4.2762 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0636 3.4063 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8832 -2.3621 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5847 -4.5368 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4652 1.3739 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4165 3.0044 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7069 -4.8097 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5039 -5.8982 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8122 1.8769 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9549 0.0695 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9599 2.7471 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
4 42 1 0 0 0 0
4 43 1 0 0 0 0
5 26 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
8 15 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile
4.2 InChl
InChI=1S/C21H22ClN3O/c22-18-10-14(12-23)7-8-20(18)26-21-17-6-2-1-4-15(17)11-19(21)25-9-3-5-16(24)13-25/h1-2,4,6-8,10,16,19,21H,3,5,9,11,13,24H2/t16-,19-,21-/m1/s1
4.3 InChlKey
RLKRLNQEXBPQGQ-OZOXKJRCSA-N
4.4 Canonical SMILES
C1CC(CN(C1)C2CC3=CC=CC=C3C2OC4=C(C=C(C=C4)C#N)Cl)N
4.5 lsomeric SMILES
C1C[C@H](CN(C1)[C@@H]2CC3=CC=CC=C3[C@H]2OC4=C(C=C(C=C4)C#N)Cl)N
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
