3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 55 0 0 0 0 0 0 0999 V2000
-4.1616 -1.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3188 0.7349 -0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7523 0.4614 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4589 -0.3549 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0179 -0.3968 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2278 0.5525 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3117 0.4214 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9346 -0.2610 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5410 -0.4906 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3313 0.5998 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8678 0.2734 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 -0.1615 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1332 -0.5870 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9082 0.7217 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4200 0.2231 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 -0.0832 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6763 0.3359 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6861 1.2983 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0050 -1.0195 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0243 0.9052 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3433 -1.4126 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3530 -0.4501 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7760 1.0445 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7566 1.1829 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4429 -1.0697 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4320 -0.9374 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9881 -0.9936 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0198 -1.1062 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2443 1.1215 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2545 1.2791 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3402 1.0948 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3311 1.0478 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9306 -0.8448 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9064 -0.9817 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4950 -1.1771 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 -1.1103 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3146 1.2005 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3013 1.3116 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8846 0.8876 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8993 0.9733 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6661 -0.7945 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7052 -0.8461 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1343 -1.2603 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1152 -1.2203 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9081 1.3569 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9027 1.3766 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4692 0.8789 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2887 -0.4423 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4892 0.8440 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1639 1.7408 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4439 2.3579 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2807 -1.8218 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8106 1.6545 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6007 -2.4677 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3950 -0.7561 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
2 50 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
19 21 2 0 0 0 0
19 52 1 0 0 0 0
20 22 2 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-phenyltetradecanamide
4.2 InChl
InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-15-18-20(22)21-19-16-13-12-14-17-19/h12-14,16-17H,2-11,15,18H2,1H3,(H,21,22)
4.3 InChlKey
LYSJUAWWUBVYCB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC(=O)NC1=CC=CC=C1
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
