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
0.0807 1.9977 -1.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6342 -2.8687 0.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0409 0.9955 0.9981 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5487 -1.5041 -0.1443 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3942 1.0802 1.1943 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1097 -0.1198 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3923 -0.0310 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0148 -1.2033 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6858 1.3422 2.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4503 -1.3468 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6578 1.4694 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1306 1.2840 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0707 1.1954 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3363 -2.4297 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0624 -2.4994 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2973 -1.1144 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9907 2.3764 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6498 -0.0093 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3446 1.2652 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9567 0.1125 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0289 -0.2104 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3700 2.1754 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8892 0.8819 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 3.7720 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8493 -2.7132 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7823 -3.8978 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6851 1.9765 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6015 0.5450 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3489 0.5073 3.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1662 2.2431 3.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7579 1.4795 2.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 -1.4486 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6622 2.1280 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7959 -3.3437 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5508 -3.4552 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7950 -2.0025 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9351 -0.8169 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8612 2.2189 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9488 0.1674 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0540 3.0153 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9661 0.7400 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9783 3.9537 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7452 3.9566 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2616 4.5121 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5637 -1.5666 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4758 -3.8027 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3460 -3.9481 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2067 -4.8199 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 25 2 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 28 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 14 1 0 0 0 0
8 16 2 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 22 1 0 0 0 0
17 24 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-acetamido-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
4.2 InChl
InChI=1S/C22H22N2O2/c1-14-11-12-18(24-16(3)25)13-21(14)22(26)23-15(2)19-10-6-8-17-7-4-5-9-20(17)19/h4-13,15H,1-3H3,(H,23,26)(H,24,25)/t15-/m1/s1
4.3 InChlKey
KGPYBLOBHQLIET-OAHLLOKOSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C)C(=O)NC(C)C2=CC=CC3=CC=CC=C32
4.5 lsomeric SMILES
CC1=C(C=C(C=C1)NC(=O)C)C(=O)N[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
