3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
3.1046 -2.2566 -1.7295 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9532 -2.9106 0.2529 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1572 -1.1452 0.3070 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2294 -2.2609 -0.0111 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4426 -1.0509 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2819 -0.2955 -0.0033 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1476 -2.1488 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4780 -2.8343 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1881 1.0457 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3619 -3.2698 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4310 -0.0528 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6587 -2.0681 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5814 -1.0152 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9166 1.8015 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9871 0.9905 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7879 -0.1744 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8783 2.7014 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 1.5996 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8998 1.9123 -0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7007 0.7473 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7040 3.3993 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6058 2.2975 0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2566 1.7907 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 3.1974 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2544 -1.9394 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7699 -1.3792 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5108 -0.5055 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2751 -0.1033 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0264 -2.0615 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1934 -1.1302 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9485 -3.8483 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6140 -2.9647 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4977 -3.8393 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0516 1.6746 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2503 0.8820 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4483 -3.6168 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1970 -4.1500 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3253 -2.8469 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7749 -1.1149 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6708 -1.9555 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4494 -0.3954 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6279 -1.2582 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9338 1.0912 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1474 -0.9776 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 2.8654 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7951 0.9062 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5540 2.7236 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7570 0.6537 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6739 4.0992 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2790 2.1401 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9674 2.5083 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3472 3.7396 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 31 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
5 11 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
16 20 2 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
18 22 2 0 0 0 0
18 46 1 0 0 0 0
19 23 2 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
21 24 2 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R)-1-phenylpropan-2-yl]-3-[[(2S)-1-phenylpropan-2-yl]amino]propanamide
4.2 InChl
InChI=1S/C21H28N2O/c1-17(15-19-9-5-3-6-10-19)22-14-13-21(24)23-18(2)16-20-11-7-4-8-12-20/h3-12,17-18,22H,13-16H2,1-2H3,(H,23,24)/t17-,18+/m0/s1
4.3 InChlKey
QYOZODNWEZVAND-ZWKOTPCHSA-N
4.4 Canonical SMILES
C[C@@H](CC1=CC=CC=C1)NCCC(=O)N[C@H](C)CC2=CC=CC=C2
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
