3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
2.0198 -2.0143 1.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2409 0.4141 -0.4512 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8313 0.5171 -0.8259 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3978 1.9841 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 -0.2775 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0420 2.1077 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5189 -0.0173 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9882 1.1284 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4524 0.9457 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6899 -0.9757 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 -0.9102 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9305 0.8684 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5577 -1.4967 -1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3706 1.3381 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8122 -0.6850 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2768 0.4375 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1807 1.4357 2.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0390 -2.9352 -2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8081 -1.8649 2.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6594 0.1702 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4138 2.4298 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0560 2.5862 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1250 -1.3507 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1433 -0.0352 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 3.1330 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0641 1.9347 -2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9176 0.4054 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1832 2.0030 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2005 -1.6413 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7628 -1.0471 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 1.4141 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3001 -0.1597 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1297 -0.8681 -2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5214 -1.5152 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7483 2.2084 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5235 -1.3808 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3445 0.6124 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6212 0.8808 3.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8832 2.4878 2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2447 1.3729 2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4561 -3.5963 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0938 -3.0197 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9342 -3.2921 -3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1557 -1.0151 2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7670 -1.7385 3.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3319 -2.7760 2.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 2 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-methoxy-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
4.2 InChl
InChI=1S/C17H27NO/c1-4-11-18(12-5-2)15-10-9-14-7-6-8-17(19-3)16(14)13-15/h6-8,15H,4-5,9-13H2,1-3H3
4.3 InChlKey
SPOMVKJPPZWHRF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)OC
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
