3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-1.5901 3.5689 1.5766 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3196 -3.9434 0.4798 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3039 -0.0637 0.8195 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0416 -0.6219 0.5343 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6581 2.3799 -0.4549 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4894 2.2432 -0.1055 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4681 0.5408 1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 1.3641 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8800 -1.3453 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9906 0.6532 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4047 3.3595 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6791 1.8264 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 1.2776 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8733 -2.3239 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6032 2.3358 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7674 -1.1080 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5370 3.0872 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0702 -2.1620 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1632 1.0236 -2.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8452 -1.2097 1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4287 -0.4521 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7816 -3.2117 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5609 0.9125 1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2607 -3.0880 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2273 -2.1016 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6162 -0.0764 -3.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7312 -0.8043 -2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9005 1.7091 2.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3513 -3.7695 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7068 0.6763 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3980 0.2132 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0325 4.3354 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7774 3.4335 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4664 1.6996 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9913 2.6278 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5932 3.0613 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7187 -0.6736 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 1.8855 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3888 -2.7531 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7077 1.5783 -2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8530 -0.4457 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 -1.0367 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7480 -3.9827 -1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0110 -1.9629 2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 -0.3689 -4.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0632 -1.6570 -3.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7817 1.2736 2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1229 2.7462 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0622 1.6634 3.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1115 -4.5324 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9832 -3.9429 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8427 -2.7962 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 24 1 0 0 0 0
2 29 1 0 0 0 0
3 23 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 38 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 19 2 0 0 0 0
9 14 2 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 21 2 0 0 0 0
11 17 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
18 39 1 0 0 0 0
19 26 1 0 0 0 0
19 40 1 0 0 0 0
20 25 2 0 0 0 0
20 41 1 0 0 0 0
21 27 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-acetylindol-1-yl)-N-[2-(5-methoxyindol-1-yl)ethyl]acetamide
4.2 InChl
InChI=1S/C23H23N3O3/c1-16(27)20-14-26(22-6-4-3-5-19(20)22)15-23(28)24-10-12-25-11-9-17-13-18(29-2)7-8-21(17)25/h3-9,11,13-14H,10,12,15H2,1-2H3,(H,24,28)
4.3 InChlKey
LBGZLDNQCNZLAM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CN(C2=CC=CC=C21)CC(=O)NCCN3C=CC4=C3C=CC(=C4)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
