3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-0.4433 -1.8274 0.4264 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8331 -1.7467 0.9059 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7266 -1.0440 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2418 -0.5677 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6872 -0.6570 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4213 0.6705 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3965 0.1459 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3304 -3.1623 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2283 0.7607 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8745 -1.6196 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8600 0.5867 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2591 0.7393 1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3656 0.1673 -1.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6926 -1.0151 -2.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8983 1.9506 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8467 0.1982 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2046 0.8974 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9323 1.9217 1.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1780 0.1203 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7503 2.5262 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5359 0.8192 -1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5225 0.4309 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2329 -0.2951 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8022 -1.2756 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2425 -0.3103 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2561 0.2457 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7053 -0.9281 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2112 -1.4578 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0516 -2.5661 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9146 1.4722 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3816 0.9645 1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2967 -3.8333 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3658 -3.1349 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7192 -3.6153 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3575 -2.5364 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 0.3429 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9994 0.6226 -2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8064 -1.4627 -3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5781 -0.0441 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5427 2.4405 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4447 1.1996 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8174 2.3721 2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2738 3.4468 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8041 1.0609 -2.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5563 0.3758 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0716 -0.7805 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8398 -1.0157 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6109 0.5780 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 29 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
2 24 1 0 0 0 0
3 7 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 11 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
13 14 2 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 40 1 0 0 0 0
16 19 2 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3-methylphenyl)-N-[(1R)-1-naphthalen-1-ylethyl]propan-1-amine
4.2 InChl
InChI=1S/C22H25N/c1-17-8-5-9-19(16-17)10-7-15-23-18(2)21-14-6-12-20-11-3-4-13-22(20)21/h3-6,8-9,11-14,16,18,23H,7,10,15H2,1-2H3/t18-/m1/s1
4.3 InChlKey
BREGDWXNNPCUFR-GOSISDBHSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)CCCNC(C)C2=CC=CC3=CC=CC=C32
4.5 lsomeric SMILES
CC1=CC(=CC=C1)CCCN[C@H](C)C2=CC=CC3=CC=CC=C32
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
