3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
-2.4084 -1.9983 -1.8944 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9447 -0.9136 0.7743 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0979 -2.0023 -1.5031 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1160 2.4723 1.9735 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7953 -0.2709 -1.1965 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4953 -2.0603 0.7934 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0372 -2.9222 1.1910 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 -0.8710 1.7414 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6008 2.2980 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3748 2.1493 -1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 2.4401 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2686 0.7497 -2.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9131 2.5474 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1417 2.3214 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1209 2.4877 -0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0408 -2.4254 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3863 2.7006 1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3872 -2.4062 1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3140 -1.5722 -1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1841 2.6407 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3577 -2.9298 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4315 2.7453 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9228 -2.1263 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9346 -0.7862 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7570 -1.6699 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6674 -0.4244 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2897 -1.6402 1.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3045 -0.3242 -1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7802 0.4103 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4157 0.5070 -2.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1526 0.8738 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0074 2.8850 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4294 2.3909 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8473 0.7013 -3.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2288 0.5089 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1631 2.2432 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2250 2.5207 2.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2960 2.4081 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5980 -0.0328 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0834 -2.0969 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0663 -3.4501 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5801 2.7814 2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9575 -3.0312 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3648 -1.3850 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 -3.7189 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4368 -3.3844 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0126 2.6820 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4529 2.8639 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 -3.9191 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9761 -2.0139 2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7422 -0.5981 -2.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3649 0.7063 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7070 0.8698 -3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0177 1.5221 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 23 2 0 0 0 0
3 25 2 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 37 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
5 39 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
7 18 1 0 0 0 0
7 23 1 0 0 0 0
7 49 1 0 0 0 0
8 26 1 0 0 0 0
8 27 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 2 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 22 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 48 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 28 2 0 0 0 0
26 29 2 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
30 31 2 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(1H-indol-3-yl)ethyl]-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide
4.2 InChl
InChI=1S/C23H23N5O3/c29-21(24-11-9-16-13-26-19-7-3-1-5-17(16)19)10-12-25-22(30)14-28-15-27-20-8-4-2-6-18(20)23(28)31/h1-8,13,15,26H,9-12,14H2,(H,24,29)(H,25,30)
4.3 InChlKey
BTXSGDCCZFSVKA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)CCNC(=O)CN3C=NC4=CC=CC=C4C3=O
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
