3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-0.1956 -0.1830 0.1942 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0531 -1.2611 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0577 -0.9523 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3642 -0.9863 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1016 1.2354 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4252 0.3797 -1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4253 1.7105 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4620 -0.7484 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1201 2.1159 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8592 -0.7784 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1586 -1.5878 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4545 -2.0663 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0566 1.8384 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6011 -1.5705 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9579 3.5145 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5894 -2.8770 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2057 3.2211 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6638 -2.6292 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1920 4.0629 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9504 -2.3820 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8273 -0.0559 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6333 -0.7314 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8749 -2.0329 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3096 0.3333 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5562 0.2754 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6843 2.4745 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2137 1.7334 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2320 -1.0895 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0860 0.2770 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 -1.4572 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8676 -2.6459 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 -2.2734 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8869 1.2504 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4506 -1.3872 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7460 4.1935 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6330 -3.6953 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1107 3.6299 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5495 -3.2555 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2909 5.1384 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5728 -2.6432 -0.5682 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6103 -2.1420 1.1368 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3789 -3.2685 0.5925 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4747 0.2026 0.5524 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4593 -0.1796 -1.1805 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1736 0.8077 -0.4524 H 1 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 10 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 8 1 0 0 0 0
4 12 2 0 0 0 0
5 9 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 14 2 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 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 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
M ISO 6 40 2 41 2 42 2 43 2 44 2 45 2
4. 国际命名与标识
4.1 IUPAC Name
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine
4.2 InChl
InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3/i1D3,2D3
4.3 InChlKey
BCGWQEUPMDMJNV-WFGJKAKNSA-N
4.4 Canonical SMILES
CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)C([2H])([2H])[2H]
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
