3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
-0.0122 0.5720 1.0581 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3730 2.7125 0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8853 -3.5667 1.0729 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2722 0.0514 -0.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1106 -1.5214 -0.1655 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7508 0.6862 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 -2.1252 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7066 0.4266 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 -2.2199 -1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2115 0.3950 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6568 0.5346 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9704 0.6367 -1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0779 1.9280 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4625 -3.8672 1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8882 -4.1010 1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7976 -0.7223 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9201 1.2537 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9576 0.8752 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2713 0.9773 -2.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2491 2.3106 2.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2648 1.0965 -1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1408 -0.9905 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2632 0.9854 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8735 -0.1367 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1532 3.8093 2.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9163 -1.7081 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6018 0.3136 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6482 1.7675 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0960 -1.9694 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9256 -1.6132 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4074 -2.2749 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1543 -1.7364 -2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0338 -3.2492 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4497 0.3638 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2562 0.5309 -2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7191 -3.3017 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5517 -4.9341 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2232 -3.6834 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 -3.6631 2.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8997 -3.9127 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7883 -5.1885 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2616 -1.3884 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4694 2.1426 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7319 0.9666 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5132 1.1428 -3.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 1.7990 3.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2663 1.9736 2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2781 1.3598 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6179 -1.8608 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8353 1.6529 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9200 -0.3441 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8562 4.1753 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3926 4.0547 3.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8505 4.3494 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
11 34 1 0 0 0 0
12 19 2 0 0 0 0
12 35 1 0 0 0 0
13 20 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
17 23 2 0 0 0 0
17 43 1 0 0 0 0
18 21 2 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 25 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 2 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
4.2 InChl
InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m0/s1
4.3 InChlKey
XLMALTXPSGQGBX-PGRDOPGGSA-N
4.4 Canonical SMILES
CCC(=O)O[C@@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@@H](C)CN(C)C
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
