3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
3.9917 2.1111 -1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4977 -2.2070 2.3000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7534 -2.3832 -0.9379 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6112 -0.3824 -0.0986 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8300 -2.7329 0.0653 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5260 -0.9717 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1937 -2.6672 -0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1906 -0.0507 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9132 -1.8034 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 -3.2523 -1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4265 -3.3701 -1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4944 0.5645 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7139 -3.9679 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2073 -4.0277 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6719 1.7988 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2002 0.2648 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5552 2.7335 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0835 1.1996 2.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2610 2.4338 1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9256 -1.9161 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6218 -0.6182 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2367 3.3954 -1.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6365 -0.0156 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2907 1.2111 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2598 -0.0043 2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9396 1.8352 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9149 1.2143 1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3156 1.8316 -1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5937 3.0619 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9702 3.0505 -1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6079 3.6644 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9144 -0.7391 -2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 -0.7375 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3697 -3.7192 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6318 -2.4932 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0270 0.9857 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6985 -0.1654 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 -2.1069 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9897 -1.9948 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4834 -4.2681 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 -2.9145 -2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8811 -4.0161 -2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9094 -2.3932 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2197 -3.3705 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2949 -4.9794 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3616 -4.4768 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7212 -4.6554 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 -0.6762 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2619 -2.4599 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7448 3.7116 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6301 0.9686 3.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9483 3.1612 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2769 3.5015 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6140 3.4734 -2.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9247 4.2017 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1152 -0.4622 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2635 -0.4602 3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4078 1.6755 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8241 1.3704 -2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0989 3.5598 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9818 3.5201 -2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1173 4.6132 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 20 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
5 49 1 0 0 0 0
6 8 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 50 1 0 0 0 0
18 19 2 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 28 2 0 0 0 0
25 27 2 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
26 29 2 0 0 0 0
27 58 1 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 31 2 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide
4.2 InChl
InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30)
4.3 InChlKey
MNHDKMDLOJSCGN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC4=CC=CC=C4C=C3
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
