3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
0.6531 5.1488 0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2381 -0.4084 0.1787 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9275 -1.7769 0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9605 -1.2583 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0481 1.0012 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 -1.1283 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3371 1.5971 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4298 0.2457 -1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0057 1.9340 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5402 -0.8440 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7677 -1.1812 -1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0091 -2.0781 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1499 1.5422 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6185 -2.1698 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7487 3.3229 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7325 -1.5839 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4374 3.8099 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3927 2.9152 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8056 -2.8989 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8638 -2.6058 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7479 -2.9460 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7803 -0.6374 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5528 -1.0477 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7053 -2.3214 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5454 2.3514 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1201 1.6992 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3174 0.2382 -2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5721 0.0607 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 -0.1502 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1181 -1.4766 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 -2.0128 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6475 -3.1119 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9394 0.9119 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8272 -2.4082 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4991 4.0327 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5698 -1.3645 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3268 3.2698 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9023 -3.6886 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7900 -3.1685 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3482 -3.2767 -0.5093 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4254 -2.7239 1.1782 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1188 -3.7816 0.6727 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4466 -0.3958 0.5173 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3994 -0.8325 -1.2020 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1859 0.2628 -0.5051 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.1207 5.6185 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 46 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 9 2 0 0 0 0
5 13 1 0 0 0 0
6 10 1 0 0 0 0
6 14 2 0 0 0 0
7 8 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 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 2 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 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
11-[3-[bis(trideuteriomethyl)amino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol
4.2 InChl
InChI=1S/C19H24N2O/c1-20(2)12-5-13-21-18-7-4-3-6-15(18)8-9-16-14-17(22)10-11-19(16)21/h3-4,6-7,10-11,14,22H,5,8-9,12-13H2,1-2H3/i1D3,2D3
4.3 InChlKey
ROTCPJFWLNDKHU-WFGJKAKNSA-N
4.4 Canonical SMILES
CN(C)CCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O)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
