3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
-2.9424 -4.7510 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1605 3.6328 0.6703 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7540 3.2515 0.7797 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 -0.3290 -0.0602 N 0 0 2 0 0 0 0 0 0 0 0 0
5.3095 0.6097 -0.5623 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6688 1.3487 1.0459 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7727 -3.8573 -0.1531 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3677 -2.5090 0.7335 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9387 0.4220 -1.3006 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7994 -0.9622 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1551 1.3377 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3644 -0.8162 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9719 0.0108 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3736 0.0213 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1517 -0.5457 -2.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0818 -2.1447 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2016 -2.5948 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1827 -1.7654 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9213 -0.4513 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1372 -3.8309 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7325 1.6810 2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0885 -4.9970 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6048 -1.9903 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0399 2.4419 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 1.7612 3.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0890 2.1682 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4040 2.5832 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7516 1.4832 -1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3817 2.3134 -1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7293 1.2132 -2.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0444 1.6283 -2.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1210 3.6368 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1163 1.0903 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1078 -1.8552 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5172 -1.2922 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4339 1.8095 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8915 2.1513 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7485 0.7993 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8457 -0.5294 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0874 1.2572 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2429 -1.1206 -2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9594 -1.2593 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4008 0.0063 -3.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8346 -2.7985 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6866 0.1704 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5161 0.9279 2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1837 2.6401 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7550 -5.2593 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2729 -4.7472 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7683 -5.8507 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9306 -1.1441 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4514 -1.6664 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3749 -2.7661 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3850 2.5218 3.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7321 0.8046 3.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9578 2.0190 4.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2523 1.1620 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4224 2.6033 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4661 0.6834 -3.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8046 1.4180 -3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2195 4.1566 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7839 2.7658 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4154 4.3493 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 24 2 0 0 0 0
3 27 1 0 0 0 0
3 32 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 40 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
7 22 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 2 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 45 1 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
28 57 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
30 31 2 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxobenzimidazol-5-yl]-N-ethyl-2-methoxybenzamide
4.2 InChl
InChI=1S/C24H31N5O3/c1-6-28(23(30)17-9-7-8-10-22(17)32-5)20-13-18-19(27(4)24(31)26(18)3)14-21(20)29-12-11-25-15-16(29)2/h7-10,13-14,16,25H,6,11-12,15H2,1-5H3/t16-/m1/s1
4.3 InChlKey
WFXIHQFRQPGCCR-MRXNPFEDSA-N
4.4 Canonical SMILES
CCN(C1=C(C=C2C(=C1)N(C(=O)N2C)C)N3CCNCC3C)C(=O)C4=CC=CC=C4OC
4.5 lsomeric SMILES
CCN(C1=C(C=C2C(=C1)N(C(=O)N2C)C)N3CCNC[C@H]3C)C(=O)C4=CC=CC=C4OC
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
