3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-2.9540 1.8978 0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0024 -0.2296 0.8508 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9240 -0.3510 -0.1813 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2275 -1.0463 0.8774 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6345 -0.0674 1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1390 -1.9712 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4579 0.8041 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1379 -1.2593 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4353 0.0293 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6470 0.6365 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0739 -1.9279 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5639 -0.0345 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2627 0.0001 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2785 -1.3174 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7247 0.7168 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1792 1.1444 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5454 2.9755 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9688 -1.6700 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2074 -0.6372 2.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4145 0.5768 2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5282 -2.5192 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -2.7116 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9847 1.3191 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0134 1.5701 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 -0.0647 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8666 -2.9323 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5025 0.4377 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9930 -1.8432 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0911 1.5983 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5812 0.0459 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3463 1.8256 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8370 0.2792 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4727 1.6585 -2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4780 2.9198 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1281 2.9725 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7382 3.9128 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 13 1 0 0 0 0
3 25 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
10 12 2 0 0 0 0
11 14 2 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S)-5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide
4.2 InChl
InChI=1S/C14H19NO2/c1-3-14(16)15-11-7-8-12-10(9-11)5-4-6-13(12)17-2/h4-6,11H,3,7-9H2,1-2H3,(H,15,16)/t11-/m0/s1
4.3 InChlKey
SAEUBVASPHMFGN-NSHDSACASA-N
4.4 Canonical SMILES
CCC(=O)NC1CCC2=C(C1)C=CC=C2OC
4.5 lsomeric SMILES
CCC(=O)N[C@H]1CCC2=C(C1)C=CC=C2OC
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
