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
-2.7625 0.0737 -0.3153 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 1.1693 -0.8456 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5279 -0.0613 0.4433 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7024 1.2192 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8223 -1.3474 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 -1.0548 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5313 1.2551 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9927 -0.5317 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9000 0.9866 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 1.2757 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4281 -1.6911 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7103 0.4874 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 -0.9101 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8715 1.1650 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7421 -1.5964 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9515 0.4710 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8867 -0.9102 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7587 -0.1580 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4585 1.3675 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2765 2.0957 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5821 -1.2994 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4817 -2.2113 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3867 -1.9519 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7798 -1.3109 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1390 2.1896 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6223 1.3499 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8424 -0.9303 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1248 -0.8134 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9826 1.4406 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7028 1.3941 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3727 0.9358 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8676 2.3278 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6293 -2.7633 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2560 -1.5478 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9304 2.2467 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7119 -2.6771 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7198 -1.4666 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8901 0.6657 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1536 2.1744 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 16 1 0 0 0 0
2 38 1 0 0 0 0
2 39 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine
4.2 InChl
InChI=1S/C15H22N2/c16-14-6-3-12-4-7-15(8-5-13(12)11-14)17-9-1-2-10-17/h3,6,11,15H,1-2,4-5,7-10,16H2/t15-/m0/s1
4.3 InChlKey
QYLOOOSMNDHSEP-HNNXBMFYSA-N
4.4 Canonical SMILES
C1CCN(C1)C2CCC3=C(CC2)C=C(C=C3)N
4.5 lsomeric SMILES
C1CCN(C1)[C@H]2CCC3=C(CC2)C=C(C=C3)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
