3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
3.6294 1.0379 -1.4370 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9330 -1.7189 0.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8677 -3.7856 -0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3837 2.6244 1.0729 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5017 1.3783 -0.4477 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0254 -2.3673 -0.2325 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5107 3.1415 0.4504 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8108 1.1511 0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1599 -1.4366 0.3453 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6667 -0.0346 -0.9890 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2225 -0.2308 -2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4107 -1.0800 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1292 -1.6127 -2.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7285 -2.7245 -2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2508 -3.3246 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4621 2.3543 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6585 1.8962 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3227 -2.7139 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8056 3.4446 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8078 2.3761 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2664 -1.9895 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5185 4.6359 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5020 3.5699 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8707 4.6810 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1459 -2.2464 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7541 -0.7604 2.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2343 -3.2130 2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0834 1.5300 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1512 0.5000 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8212 -0.8508 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4843 0.8835 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8533 -1.7712 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4420 -0.1143 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5363 -3.2295 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6804 -0.1614 -1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0925 0.5086 -2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2787 -0.0141 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8418 -0.7272 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6411 -1.2699 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9079 -1.8426 -3.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6938 -1.5693 -3.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6259 -2.3593 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0683 -3.5363 -2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3006 -3.9487 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9420 -3.9917 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7456 0.2165 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0370 5.5045 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5544 3.6492 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4365 5.5950 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0468 -3.2486 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9342 -1.5343 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2055 -2.1468 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0932 -0.5431 2.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7379 0.1288 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7720 -0.8937 2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4058 -3.1456 2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1337 -4.1695 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1663 -3.2858 2.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8077 -1.2102 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7852 1.9255 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4958 0.1321 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0267 -3.5032 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4481 -3.8311 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8934 -3.4841 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 18 2 0 0 0 0
4 28 2 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 17 2 0 0 0 0
7 19 1 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
8 46 1 0 0 0 0
9 32 2 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 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 59 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 34 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate
4.2 InChl
InChI=1S/C25H30ClN5O3/c1-16-14-17(11-12-27-16)22(32)29-23-28-20-10-7-9-19(26)21(20)31(23)18-8-5-6-13-30(15-18)24(33)34-25(2,3)4/h7,9-12,14,18H,5-6,8,13,15H2,1-4H3,(H,28,29,32)/t18-/m1/s1
4.3 InChlKey
TYHZKVRSTQLUQC-GOSISDBHSA-N
4.4 Canonical SMILES
CC1=NC=CC(=C1)C(=O)NC2=NC3=C(N2C4CCCCN(C4)C(=O)OC(C)(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)OC(C)(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
