3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 94 0 0 0 0 0 0 0999 V2000
2.5677 1.8651 0.6840 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5865 1.3198 1.4035 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4044 -0.8083 -0.3864 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1759 -0.1932 -0.7017 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6942 0.5844 0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9724 -1.4513 0.5451 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3822 0.3496 -0.5501 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7817 -2.1925 -1.5033 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7343 -3.1838 -2.2538 N 0 3 0 0 0 0 0 0 0 0 0 0
10.6959 -4.0890 -2.9466 N 0 5 0 0 0 0 0 0 0 0 0 0
1.9041 -0.3514 2.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7608 3.0971 -1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9316 0.2735 1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3818 1.9323 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3035 1.3602 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2838 0.3308 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3621 -0.2412 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 1.4176 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8218 0.2420 -1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3536 -1.1142 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1979 -0.9336 1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4031 0.6790 3.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2559 -1.5429 3.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 2.6272 -2.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8488 4.0446 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4713 4.0082 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2439 -0.0199 -1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7578 -1.3331 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6219 -0.2014 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0427 -1.0193 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8109 -0.2116 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1560 0.0587 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3341 -1.4771 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5943 -2.3006 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5392 -0.3888 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5456 1.3101 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2390 -2.5485 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9076 1.3763 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0295 0.8220 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3960 0.8629 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7744 0.2972 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1393 -1.0048 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9297 -2.2519 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7090 -1.0812 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6300 1.8156 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1557 0.2748 -2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7827 1.2205 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3622 -0.2838 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0665 -2.0153 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1158 -0.4754 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1159 -1.0981 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3465 -1.9627 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0023 1.4907 2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0228 0.1876 4.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5528 1.1369 3.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 -2.3582 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3984 -1.2261 3.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9714 -1.9750 3.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 2.1642 -3.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 1.8731 -2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 3.4703 -3.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8808 3.7344 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6683 4.2367 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8104 5.0261 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9748 4.3076 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2049 3.5364 -2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1696 4.9270 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5523 0.8333 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2467 -0.9078 -2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4508 -1.4612 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7767 -2.2632 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6839 1.5782 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4712 1.0677 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2886 -3.1365 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2399 -0.4818 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8641 0.4782 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6305 -1.2829 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6346 1.9380 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2861 0.3278 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8998 -3.5483 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1209 2.4472 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9565 1.0169 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0876 1.3852 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8131 -0.2242 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1262 -0.0088 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3672 0.4296 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9920 1.1438 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5416 -1.1030 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1908 -0.9508 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8768 -2.3459 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1868 -3.1363 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 36 1 0 0 0 0
2 40 2 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
3 30 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
4 35 1 0 0 0 0
5 29 1 0 0 0 0
5 31 1 0 0 0 0
5 72 1 0 0 0 0
6 29 2 0 0 0 0
6 33 1 0 0 0 0
7 40 1 0 0 0 0
7 41 1 0 0 0 0
7 85 1 0 0 0 0
8 9 2 0 0 0 0
8 43 1 0 0 0 0
9 10 2 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 27 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 28 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
30 32 2 0 0 0 0
30 34 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 73 1 0 0 0 0
33 37 1 0 0 0 0
34 37 2 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 38 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
37 80 1 0 0 0 0
38 39 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
39 40 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
41 42 1 0 0 0 0
41 86 1 0 0 0 0
41 87 1 0 0 0 0
42 43 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
43 90 1 0 0 0 0
43 91 1 0 0 0 0
M CHG 2 9 1 10 -1
4. 国际命名与标识
4.1 IUPAC Name
N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide
4.2 InChl
InChI=1S/C33H48N8O2/c1-32(2,3)25-20-23(31-37-27-12-11-24(22-28(27)38-31)41-17-15-40(7)16-18-41)21-26(33(4,5)6)30(25)43-19-8-10-29(42)35-13-9-14-36-39-34/h11-12,20-22H,8-10,13-19H2,1-7H3,(H,35,42)(H,37,38)
4.3 InChlKey
LTPQCIXFOJELHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=CC(=C1OCCCC(=O)NCCCN=[N+]=[N-])C(C)(C)C)C2=NC3=C(N2)C=C(C=C3)N4CCN(CC4)C
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
