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
1.9496 2.3866 -0.6833 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1938 -1.4732 1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1831 -2.4117 -0.5229 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0211 -0.2165 -0.1805 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0456 -1.3671 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3852 -0.5155 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4934 -0.0466 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5292 1.1191 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2862 -1.2994 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7977 -0.3641 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5603 -1.2867 1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9553 -1.1414 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3356 0.7307 -1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7103 1.4756 1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8430 -1.5993 1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9059 0.1051 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4478 1.1882 -2.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2004 2.8070 1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7305 0.8760 -1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3754 3.4173 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3477 -2.3841 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0332 -0.1527 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3629 -1.3691 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5536 -2.3322 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8102 -0.3522 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9755 -1.3325 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2776 -1.6459 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3729 1.0151 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5062 0.8187 2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9623 -2.1975 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 -3.2940 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9217 -0.1207 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3130 1.7885 -3.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4144 3.2921 2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5958 1.2328 -2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7331 4.4190 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9216 -1.4613 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0638 -2.4813 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0088 -3.2203 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0985 -2.0106 2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 40 1 0 0 0 0
3 9 1 0 0 0 0
3 21 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 22 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 14 2 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 15 2 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(methylamino)-1-thiophen-2-ylpropyl]naphthalen-1-ol
4.2 InChl
InChI=1S/C18H19NOS/c1-19-11-10-16(18-7-4-12-21-18)14-8-9-17(20)15-6-3-2-5-13(14)15/h2-9,12,16,19-20H,10-11H2,1H3
4.3 InChlKey
OJXMJLCWKLPCHB-UHFFFAOYSA-N
4.4 Canonical SMILES
CNCCC(C1=CC=C(C2=CC=CC=C21)O)C3=CC=CS3
4.5 lsomeric SMILES
-
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
