3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
-5.9043 -1.6547 0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6368 1.8338 -2.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7288 -3.9313 -0.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9066 1.6318 -0.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6273 -1.8953 -0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1969 -0.6835 0.3595 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3390 0.2148 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8653 -0.2638 -0.2596 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7192 -0.2637 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5180 -2.1433 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7455 -1.2526 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8934 -2.5258 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5374 1.1788 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9256 0.0000 1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8150 0.4833 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6189 -0.9663 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4403 2.1527 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3332 1.5229 1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1390 3.4708 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3809 -1.5239 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0318 2.8411 1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9346 3.8150 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8788 -3.0949 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5828 -0.6852 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0244 -3.3398 -1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5182 2.8916 -3.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4735 0.7048 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8091 -1.2966 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5905 1.4834 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9261 -0.5181 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8167 0.8719 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1291 0.9420 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1355 -0.6005 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3324 0.2027 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1923 1.2566 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9623 -0.3545 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8086 -2.8379 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4940 -2.2926 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0110 -2.2704 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6435 -1.2743 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9163 -2.5381 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1428 -3.5392 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8987 1.0722 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1655 -0.4845 2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8912 -0.3986 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8109 0.1459 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7524 1.5660 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7431 0.2790 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5229 -0.9696 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9437 0.0466 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3997 0.7823 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0471 4.2800 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7169 -1.0077 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7054 -2.4423 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8716 3.1090 2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6993 4.8410 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2609 -2.6138 -2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2530 -4.3350 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0395 -3.3239 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2796 3.6630 -3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5035 3.3036 -3.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 2.4591 -4.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5295 1.1983 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9089 -2.3782 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4999 2.5658 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8474 -1.0574 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4718 0.3895 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0525 0.3033 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8886 1.7002 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 17 1 0 0 0 0
2 26 1 0 0 0 0
3 23 2 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 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 11 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
9 14 1 0 0 0 0
9 15 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 16 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 18 2 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 19 2 0 0 0 0
18 21 1 0 0 0 0
18 51 1 0 0 0 0
19 22 1 0 0 0 0
19 52 1 0 0 0 0
20 24 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 2 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
23 25 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 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 31 2 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
30 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide
4.2 InChl
InChI=1S/C27H37NO4/c1-20(29)28(19-21-10-12-23(30-4)13-11-21)16-14-24(22-15-17-32-27(2,3)18-22)25-8-6-7-9-26(25)31-5/h6-13,22,24H,14-19H2,1-5H3/t22-,24+/m1/s1
4.3 InChlKey
FKKMHJUUPABHDA-VWNXMTODSA-N
4.4 Canonical SMILES
CC(=O)N(CC[C@@H]([C@@H]1CCOC(C1)(C)C)C2=CC=CC=C2OC)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
