3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
0.6282 -0.5044 -0.9846 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5012 2.2176 -0.6061 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 2.5145 0.2951 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5709 -1.3047 -0.2317 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.4807 -0.4463 0.8436 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 0.1943 -1.2371 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0223 -3.6996 0.2428 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8814 -2.6100 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0817 -3.3020 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7916 -1.9112 1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6220 -0.8890 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3847 -0.2927 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3660 -5.0463 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5452 0.8565 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1634 0.7129 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1505 2.0734 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3926 1.7814 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3758 3.1448 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9940 3.0026 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0596 1.6013 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6025 0.2594 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0082 4.4542 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7425 -0.6937 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9837 0.0258 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7056 4.4244 1.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1355 -2.0913 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8366 -0.5922 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0914 -0.1860 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7345 -0.7485 2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8316 -1.0312 1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4116 -0.2128 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1398 -1.0513 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4269 -0.6499 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0578 -3.8062 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7995 -2.5499 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0689 -2.9031 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 -3.3074 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1045 -4.0288 2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8795 -1.9431 2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6075 -1.6008 2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3651 0.0654 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5806 -0.7517 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8626 -0.7239 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3457 0.0387 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3210 -5.0035 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5921 -5.3482 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4401 -5.8271 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3930 3.8382 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6992 4.7752 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2420 5.2404 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7933 3.1211 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9977 4.1765 2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1338 5.4071 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5159 3.6899 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8025 -2.2939 -2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2117 -2.2782 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6515 -2.8143 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1173 -1.6301 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1130 0.1126 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4127 -0.9500 2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6195 -1.3468 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6449 0.0970 -2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9482 -1.3865 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4537 -0.6768 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 51 1 0 0 0 0
3 20 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 24 1 0 0 0 0
5 27 1 0 0 0 0
5 29 1 0 0 0 0
6 24 2 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 26 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 30 2 0 0 0 0
28 31 2 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 32 1 0 0 0 0
30 61 1 0 0 0 0
31 33 1 0 0 0 0
31 62 1 0 0 0 0
32 33 2 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
4.2 InChl
InChI=1S/C27H31N3O3/c1-5-18-13-19-25(32)23(27-28-21-10-6-7-11-22(21)29(27)4)17(3)33-26(19)20(24(18)31)15-30-12-8-9-16(2)14-30/h6-7,10-11,13,16,31H,5,8-9,12,14-15H2,1-4H3/t16-/m0/s1
4.3 InChlKey
NYPMOHTYSGSIJQ-INIZCTEOSA-N
4.4 Canonical SMILES
CCC1=CC2=C(C(=C1O)CN3CCC[C@@H](C3)C)OC(=C(C2=O)C4=NC5=CC=CC=C5N4C)C
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
