3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
8.4517 -0.5125 -1.3552 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0232 1.1498 -0.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4014 -1.1404 1.9387 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2865 -0.8441 0.9632 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5725 0.2965 1.4710 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8414 -0.5455 1.1138 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8989 -0.7662 -1.3897 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9697 -1.8944 -0.6650 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9018 -0.8635 -2.7289 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7297 -2.0180 1.6680 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7779 -1.9664 1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2435 -0.6258 2.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4127 -0.0815 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4301 0.9423 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0494 -3.2968 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6396 -0.5308 1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8267 0.2497 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2207 0.6145 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8249 0.4705 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1589 1.8703 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7953 -0.1452 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2980 0.8924 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7013 2.9819 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3672 1.5821 -1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3053 2.8377 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1006 -0.6007 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0022 1.5328 -1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6350 4.3249 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8431 0.0215 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3026 1.0666 -1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0234 -2.8139 -1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9821 -2.1877 -2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2561 -2.0910 2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3649 -2.2266 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9864 -2.7511 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 -0.1906 3.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 -0.7855 3.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0191 0.4516 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2060 -0.7874 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1733 1.4553 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7621 1.7231 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6370 -3.2554 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 -3.4470 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6349 -4.1768 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6917 1.9830 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8557 1.5038 -2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7352 3.6955 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5162 -1.4112 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5747 2.3401 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5001 4.4702 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7214 4.4307 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6240 5.1246 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8948 1.5367 -2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0871 -3.8616 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0054 -2.6141 -3.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 16 2 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 17 2 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 31 2 0 0 0 0
9 32 2 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 24 1 0 0 0 0
20 23 2 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
23 28 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 29 2 0 0 0 0
26 48 1 0 0 0 0
27 30 2 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
4.2 InChl
InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3
4.3 InChlKey
JYTNQNCOQXFQPK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC(=C5)Cl
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
