3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
4.5841 4.2518 1.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6173 2.7967 1.4129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1572 -0.4938 0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4320 -1.5388 -0.8399 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3851 2.7275 -0.2127 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6776 3.7031 -1.2442 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9814 -2.8291 0.9110 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9355 -1.7386 1.4916 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0938 3.9451 -0.4975 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 2.2202 0.1278 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7863 0.6817 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3492 -0.1009 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4253 -2.3573 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2468 2.8978 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9157 -3.6647 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5388 -2.2816 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2505 -3.6014 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1315 -2.0435 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2407 2.5858 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0113 3.4047 -1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0753 -4.7120 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3162 -3.0985 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 3.1831 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7787 -4.4130 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1897 3.2706 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6350 -1.5842 1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8406 -0.6300 1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6654 -0.3535 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2007 0.5375 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8960 -0.9880 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9667 0.7943 -1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6619 -0.7311 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1972 0.1600 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3676 2.5167 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8152 0.3904 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1698 0.3651 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9839 0.1775 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3232 0.1492 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5141 2.8773 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1608 2.4041 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4388 -1.8159 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9280 -4.4314 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8322 -1.0080 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2780 2.0510 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6617 3.7000 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 -5.7410 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1372 -5.2279 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9176 4.6390 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5237 -3.6381 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2703 -2.6744 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4859 -0.8796 2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2705 0.2618 1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0703 4.0375 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8089 4.3582 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2443 1.0375 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2682 -1.6856 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6046 1.4880 -2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6198 -1.2252 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7935 0.3598 -2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 48 1 0 0 0 0
2 25 2 0 0 0 0
3 26 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 20 2 0 0 0 0
6 23 1 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
7 49 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 50 1 0 0 0 0
9 25 1 0 0 0 0
9 53 1 0 0 0 0
9 54 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 2 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 47 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
31 57 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide
4.2 InChl
InChI=1S/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,14,16,20,31H,9,11,13,15H2,(H2,25,32)(H2,26,28,33)/t20-/m1/s1
4.3 InChlKey
KCCUBLLGAMGDJL-HXUWFJFHSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CNC(=O)NC2=CC3=C(C=C2)C=CN3CC[C@H](CO)N4C=C(N=C4)C(=O)N
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
