3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 1 0 0 0 0 0999 V2000
1.8702 -3.4177 1.4808 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6115 3.5783 0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0445 -0.5641 0.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0257 1.3501 -0.2337 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9476 -1.0520 -0.2538 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1419 -2.3264 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5973 -3.6328 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2317 -1.0272 1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1024 0.1853 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2567 -0.9579 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7738 -2.3556 1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2142 0.2195 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 -4.6338 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 -4.3100 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9930 0.3110 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9247 0.3414 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7459 1.4615 -1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9544 1.1493 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 2.5823 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6093 1.5221 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 2.6420 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 0.6946 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0780 2.6241 1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3622 2.6724 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2920 1.6338 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5779 -0.6676 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1358 3.9802 2.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5479 1.2107 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8341 -1.0907 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8189 -0.1514 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2539 -1.9711 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1023 -2.2146 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1103 -2.4679 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8474 -0.1901 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2984 -0.9170 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9090 0.1968 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 1.1177 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0491 -1.0076 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9285 -1.7943 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8794 -2.3095 2.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7672 -2.5791 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0824 0.2304 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8361 -0.6515 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4419 -4.2445 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6974 -5.5723 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1216 -4.8615 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7287 -3.7721 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6103 -4.4433 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9717 -5.2992 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1452 -0.5486 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0397 1.4524 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0579 2.1017 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5231 0.4422 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3379 1.5447 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2417 3.5364 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0762 2.3899 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2071 1.8921 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8967 3.5911 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0981 2.6981 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8252 -1.4119 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8383 4.2518 2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8665 3.9648 3.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4280 4.7645 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3115 1.9469 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9778 -2.1631 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2806 -2.1188 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5927 -2.4193 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1742 -2.4669 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 19 2 0 0 0 0
3 30 1 0 0 0 0
3 31 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
16 50 1 0 0 0 0
17 21 2 0 0 0 0
17 51 1 0 0 0 0
18 22 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 54 1 0 0 0 0
21 24 1 0 0 0 0
21 55 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
25 28 1 0 0 0 0
25 59 1 0 0 0 0
26 29 2 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 30 2 0 0 0 0
28 64 1 0 0 0 0
29 30 1 0 0 0 0
29 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]ethyl]-N-[(4-methoxyphenyl)methyl]propanamide
4.2 InChl
InChI=1S/C27H37NO3/c1-5-25(29)28(20-23-11-13-24(30-4)14-12-23)17-15-27(16-18-31-26(2,3)21-27)19-22-9-7-6-8-10-22/h6-14H,5,15-21H2,1-4H3/t27-/m0/s1
4.3 InChlKey
NLAFNXIXZAWYRM-MHZLTWQESA-N
4.4 Canonical SMILES
CCC(=O)N(CC[C@]1(CCOC(C1)(C)C)CC2=CC=CC=C2)CC3=CC=C(C=C3)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
