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
-3.0280 0.8314 -2.1988 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.7145 -3.7335 -0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4481 2.6021 1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1111 1.2525 -0.7181 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7705 -2.4490 -0.5236 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6999 3.0435 0.3185 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0859 1.0867 0.2128 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0567 -1.3701 1.9627 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3437 -1.4391 1.2865 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1537 -0.1674 -1.2660 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9114 -0.3329 -2.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0622 -1.2153 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3834 -1.7508 -2.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2996 -2.8261 -2.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0187 -3.3893 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0945 2.2039 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9399 1.8013 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1053 -2.7339 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 3.3123 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3637 2.1904 -1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3317 4.4858 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8458 -1.7628 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1138 3.3669 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6089 4.4954 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2541 1.4996 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8281 -2.2085 1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6360 -1.3126 2.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 0.4794 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4416 -0.5417 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2193 0.5424 2.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8664 -0.9513 3.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3503 -0.5327 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4580 -1.4677 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2008 -0.4320 2.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6116 -2.5769 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1017 -0.3134 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 0.2774 -2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4806 0.0969 -3.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9680 -1.4937 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4908 -0.8265 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1741 -2.0466 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8626 -1.7118 -3.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6058 -2.4492 -3.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6725 -3.6559 -3.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5930 -4.3136 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8971 -3.6616 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0736 0.1299 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9483 5.3677 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6032 -0.7094 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1112 3.4189 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 5.3953 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0660 -3.2691 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4728 -1.6876 3.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2601 -0.2807 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7985 -0.6176 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1625 1.3188 2.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9338 -1.0145 2.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6425 0.0759 3.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7003 -1.6159 3.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4135 -0.5986 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1072 0.5220 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7998 -0.8723 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9208 -0.4285 2.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8090 -2.1736 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4460 -3.2322 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7019 -3.1851 -0.7546 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-[(3S)-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-/m0/s1
4.3 InChlKey
IOMMMLWIABWRKL-OEMHODTASA-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
