3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-1.5209 -1.8772 1.6658 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1342 0.3640 -0.9167 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7038 1.9584 -0.4697 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2781 0.2878 -0.0707 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4078 1.1302 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6710 1.1553 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6281 -1.1710 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9933 0.9195 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1916 0.1935 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3339 0.8135 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0445 -2.0765 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9222 2.2381 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2813 -1.1345 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2442 2.1414 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0454 2.8479 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5322 0.0874 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2789 -3.3670 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4801 -1.8409 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0326 -3.3987 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6034 -1.2311 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9278 1.9598 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0571 0.7150 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0518 2.1551 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6445 0.7460 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4283 1.5769 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0426 0.1357 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1746 -1.8314 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0052 2.8136 -0.0121 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9010 1.5821 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4235 -1.6409 -1.1719 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1097 2.6384 1.1544 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9904 3.8753 0.9665 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4228 0.5440 0.7952 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6107 -4.2284 -0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5363 -2.8674 -0.9834 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1284 -4.2427 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5363 -1.7816 -0.0028 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7588 2.3854 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3391 0.9507 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6810 2.5782 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
3 6 1 0 0 0 0
3 21 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 17 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
M ISO 7 28 2 30 2 31 2 32 2 33 2 35 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine
4.2 InChl
InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1/i2D,3D,4D,6D,7D,8D,9D
4.3 InChlKey
ZEUITGRIYCTCEM-KGAVXYHHSA-N
4.4 Canonical SMILES
CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32
4.5 lsomeric SMILES
[2H]C1=C(C(=C2C(=C1[2H])C(=C(C(=C2O[C@@H](CCNC)C3=CC=CS3)[2H])[2H])[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
