3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
1.4398 2.4880 0.4601 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7776 0.0036 -1.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3917 -0.8803 -3.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 2.4300 -1.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6226 0.9201 -0.9274 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6367 -3.8683 -0.0904 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4362 -1.0126 -2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 0.1668 -2.1423 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2905 -2.0451 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9355 -2.0638 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5081 -3.2179 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4989 -3.1673 -1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 3.6061 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0018 -0.3050 -2.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8445 -1.2070 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9462 -3.5593 2.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4902 1.9878 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7425 3.1776 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 4.0118 2.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9062 4.7481 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2914 -1.5358 2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8479 -2.6943 2.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1508 -0.3896 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8615 0.0201 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9196 -0.8542 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4640 1.2755 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5801 -0.4733 2.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1244 1.6564 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1823 0.7819 2.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3325 -1.4915 -3.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4589 -0.6135 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 0.8484 -2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1507 -3.5314 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 0.6466 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1667 -4.7375 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2071 -0.3034 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6014 -4.4610 2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9434 2.2070 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0298 3.0924 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4325 3.9094 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3130 3.1775 2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0339 4.2746 2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7072 4.8659 2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2642 4.6355 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8172 4.8644 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 5.6953 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9936 -0.8790 2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2081 -2.9305 3.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6165 0.0880 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2164 -1.4766 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4517 -1.8338 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4236 1.9665 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6245 -1.1538 3.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5929 2.6341 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6962 1.0787 3.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 14 2 0 0 0 0
4 17 2 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 34 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
4.2 InChl
InChI=1S/C23H26N2O4/c1-23(2,3)29-22(27)25-20(21(26)28-15-16-9-5-4-6-10-16)13-17-14-24-19-12-8-7-11-18(17)19/h4-12,14,20,24H,13,15H2,1-3H3,(H,25,27)/t20-/m0/s1
4.3 InChlKey
CEMCPAAFDOVLDW-FQEVSTJZSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3
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
