3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
-1.4557 1.7695 0.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6411 -0.8895 0.5394 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2594 -0.0608 -0.6886 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1483 1.8186 -1.4025 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 -1.8470 0.4390 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4056 -2.8974 0.5538 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 4.8626 1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7460 3.9453 2.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5687 4.3021 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3515 3.4624 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3863 3.6649 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1708 2.8453 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2617 3.2547 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0313 2.4395 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9507 -1.3080 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0693 2.6425 -1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3533 0.8425 -1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6326 -1.9327 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5445 0.2240 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8768 -2.3073 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9543 -0.9061 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2906 1.5277 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3588 1.3392 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2502 -0.9432 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6455 1.2851 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0854 0.1651 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4357 -4.3559 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5737 -2.1134 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8348 -2.8113 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2241 -3.0162 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6416 -3.2667 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4204 -3.6765 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8377 -3.9268 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2271 -4.1318 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6460 4.9449 2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5522 5.8750 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0652 3.1022 2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9445 4.4975 2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3236 3.5444 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0096 5.0976 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4245 2.7112 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0667 3.4003 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9586 2.3188 -2.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9742 -1.3133 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7978 -2.8441 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 0.2228 -2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9841 1.6048 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7212 -1.3974 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 -2.9931 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1739 1.5528 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0236 2.2130 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6012 -1.8087 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3152 2.1316 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0909 0.1526 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1251 -4.8010 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4096 -4.7638 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2783 -4.6420 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6026 -2.6653 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3476 -3.1122 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7235 -3.8361 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4659 -4.2815 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1584 -4.6460 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 28 2 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
4 50 1 0 0 0 0
5 15 2 0 0 0 0
5 21 1 0 0 0 0
6 20 1 0 0 0 0
6 27 1 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 35 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 41 1 0 0 0 0
13 16 2 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
16 43 1 0 0 0 0
17 22 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 24 2 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 26 2 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 58 1 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
32 60 1 0 0 0 0
33 34 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[1-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-N-methylbenzamide
4.2 InChl
InChI=1S/C28H28N4O2/c1-31(28(34)21-8-3-2-4-9-21)17-16-26-30-24-12-5-6-13-25(24)32(26)19-27(33)29-23-15-14-20-10-7-11-22(20)18-23/h2-6,8-9,12-15,18H,7,10-11,16-17,19H2,1H3,(H,29,33)
4.3 InChlKey
YDOATJUIIFWTKQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CCC1=NC2=CC=CC=C2N1CC(=O)NC3=CC4=C(CCC4)C=C3)C(=O)C5=CC=CC=C5
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
