3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
0.7175 -3.2764 -0.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7825 1.2807 -0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0124 1.2558 0.5281 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.1387 -0.0767 -0.3741 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5088 1.9358 0.4940 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 1.8580 -1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6254 0.9003 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 2.7557 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 0.2576 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 1.9854 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5870 1.1011 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4971 0.0048 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4259 -1.2133 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7029 1.2700 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3297 0.6155 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0094 -2.2072 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5319 -0.8921 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0124 1.6814 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8288 -0.4662 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0668 0.7973 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1262 -4.2292 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8924 -5.3384 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6326 2.4709 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6628 1.0612 -1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0832 0.1985 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8003 1.7833 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 3.4194 -1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 3.4083 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2412 -0.3921 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 -0.3969 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0446 1.3102 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7069 2.7256 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0644 -1.7023 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 -0.8629 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4646 -0.1439 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4718 0.1388 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1287 1.3590 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6143 -1.7302 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8998 -2.6071 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3522 -1.8749 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2078 2.6611 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6667 -1.1321 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0859 1.1000 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7681 -3.7464 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2469 -4.6459 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2230 -6.0912 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2692 -5.8246 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7691 -4.9369 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 11 2 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
4.2 InChl
InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3
4.3 InChlKey
KBUZBQVCBVDWKX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)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
