3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
3.5427 1.7818 0.5558 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7881 0.8495 -0.9175 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0760 -1.2452 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8321 0.1097 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4396 -1.9160 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4058 0.5518 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9519 -2.2120 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9070 1.0868 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1574 0.7340 1.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3582 0.7825 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9098 -2.1329 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5268 -2.6927 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3208 -2.6397 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3220 1.5790 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5230 1.5317 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2481 1.3778 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4841 1.1470 1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6851 1.1956 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3529 2.5163 -1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5541 2.4687 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5294 -3.6012 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7353 -3.5482 -0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4408 1.3897 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9689 2.9611 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1604 -4.0288 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8385 1.2657 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1225 0.6882 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4254 -2.8784 0.4740 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1859 -1.3112 0.4751 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4251 0.5594 2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0685 0.6517 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2404 -2.8094 -2.0270 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9651 -1.1930 -2.0427 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9083 -2.5821 -1.4878 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0099 -2.3703 2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6393 -2.2742 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8522 1.2437 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2127 1.1573 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9174 1.2872 2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 1.3909 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6759 2.8996 -2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0341 2.8148 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8603 -3.9754 2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2271 -3.8809 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4239 2.1498 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1619 0.4156 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7717 3.6907 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9830 -4.7359 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8137 0.5404 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1329 2.2270 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8162 1.5437 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8130 0.3692 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4985 1.6279 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1341 -0.0808 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
2 51 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 11 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 17 1 0 0 0 0
9 30 1 0 0 0 0
10 18 2 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 21 1 0 0 0 0
12 35 1 0 0 0 0
13 22 2 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
14 37 1 0 0 0 0
15 20 2 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 24 2 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 25 2 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
M ISO 5 28 2 29 2 32 2 33 2 34 2
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-2-[4-[(Z)-3,3,4,4,4-pentadeuterio-1,2-diphenylbut-1-enyl]phenoxy]ethanamine
4.2 InChl
InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24-/i1D3,3D2
4.3 InChlKey
NYDCDZSEEAUOHN-JZSWEIPSSA-N
4.4 Canonical SMILES
CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCNC)C3=CC=CC=C3
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCNC)/C3=CC=CC=C3
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
