3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
1.5712 -2.7663 -1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0469 -3.2493 0.4463 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3641 1.8053 -1.1641 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5473 -2.1242 0.8673 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0487 -1.6442 -1.2665 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1350 0.4079 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4129 -0.6485 1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9526 1.1942 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1222 2.0626 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9640 -2.0535 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9836 0.8068 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7507 1.2506 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1461 2.9884 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2347 2.1716 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0379 3.0262 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0038 -2.4718 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4742 -1.5111 -1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0608 -0.4438 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4940 -2.4960 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5217 -0.7739 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1376 0.8639 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0668 0.2176 1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6827 1.8554 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1474 1.5322 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9263 -0.3946 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4892 -0.6789 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5081 -2.3654 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1916 -2.7709 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9720 0.4707 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7602 2.2845 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5810 0.5964 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2987 3.6547 -1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9255 -1.9421 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 2.2294 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8144 3.7372 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9576 -2.4756 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6460 -1.2794 -2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4376 -1.0708 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4662 -1.7942 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7759 1.1274 -2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4284 -0.0339 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7439 2.8793 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5706 2.3045 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 19 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 30 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
4 33 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-benzyl-N-[2-(1H-indol-3-yl)ethyl]oxamide
4.2 InChl
InChI=1S/C19H19N3O2/c23-18(19(24)22-12-14-6-2-1-3-7-14)20-11-10-15-13-21-17-9-5-4-8-16(15)17/h1-9,13,21H,10-12H2,(H,20,23)(H,22,24)
4.3 InChlKey
CKVVXUIWSFGZHF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CNC(=O)C(=O)NCCC2=CNC3=CC=CC=C32
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
