3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
-2.3697 2.8934 0.9462 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6904 0.0452 -1.8536 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8180 1.0530 -0.7718 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6512 1.7463 0.2856 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 -1.2676 -0.2900 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4599 2.8438 -0.3959 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 0.4728 -0.0711 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2437 -1.3198 -0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2967 -3.8428 -0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2101 0.5667 0.7168 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3479 -0.0350 2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3352 -0.4680 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4760 -1.1846 2.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4824 -2.4308 1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5638 -2.4064 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2665 3.0586 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9688 1.6688 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6646 -0.9036 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4128 3.7233 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9487 3.7017 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3621 5.1120 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8870 -1.7254 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 5.0840 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1526 5.7787 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9944 0.2198 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0776 -1.1457 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3772 -1.8867 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 -1.1908 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5326 -2.2310 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7847 -1.4750 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6424 -1.6642 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8417 -1.7884 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0042 -3.5277 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1555 -2.8054 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0518 -4.6691 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1983 0.9230 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3734 0.7643 2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3814 -0.3775 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3631 0.0569 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4988 -1.1654 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4995 -0.8527 2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0321 -1.4534 3.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5076 -2.5956 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6770 -3.3032 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4770 -3.3111 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5408 -2.4470 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1100 -0.3290 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2374 5.6607 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8082 -2.7795 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9000 5.6423 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0965 6.8530 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1456 -0.0862 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8491 -1.7786 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2271 -2.9648 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4887 -2.0744 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5292 -0.6942 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2950 -1.2212 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8065 -2.7480 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9690 -1.2582 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4784 -1.3398 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9099 -2.8785 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8161 -1.4846 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1871 -3.0804 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5888 -4.6652 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5654 -5.6274 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2677 -4.6010 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 18 2 0 0 0 0
3 25 2 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 17 2 0 0 0 0
6 19 1 0 0 0 0
7 17 1 0 0 0 0
7 25 1 0 0 0 0
7 47 1 0 0 0 0
8 27 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 2 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 48 1 0 0 0 0
22 26 2 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 33 1 0 0 0 0
29 55 1 0 0 0 0
30 34 2 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 35 1 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
4.2 InChl
InChI=1S/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/m1/s1
4.3 InChlKey
IOMMMLWIABWRKL-WUTDNEBXSA-N
4.4 Canonical SMILES
CC1=NC=CC(=C1)C(=O)NC2=NC3=C(N2C4CCCCN(C4)C(=O)C=CCN(C)C)C(=CC=C3)Cl
4.5 lsomeric SMILES
CC1=NC=CC(=C1)C(=O)NC2=NC3=C(N2[C@@H]4CCCCN(C4)C(=O)/C=C/CN(C)C)C(=CC=C3)Cl
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
