3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 0 0 0 0 0 0999 V2000
-0.7638 1.3597 -0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8924 -1.1805 0.2058 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0651 0.8116 -0.8192 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5129 3.4033 -0.0587 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2018 3.2509 1.4274 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5572 -4.4371 0.8657 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4171 4.3248 1.6173 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3826 0.0287 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6068 -0.9154 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3516 0.5480 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5756 -0.3974 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8756 -1.6737 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0821 1.3031 -1.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3455 -2.9175 1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1870 -1.9701 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9469 2.0252 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 3.2647 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0432 2.2508 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3818 1.7930 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2859 2.6475 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1308 0.1060 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8227 0.5207 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 2.2093 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5543 -1.2164 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0427 0.9452 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4011 -2.3013 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 -3.5698 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2524 3.9540 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1137 -1.4404 -1.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8879 -2.4382 1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3745 -3.8087 -1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5168 -2.7175 -2.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9973 -3.7626 1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2868 -0.1708 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6203 0.8173 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1721 -1.8283 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7218 -0.1919 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7413 1.4741 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2319 -0.1777 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3464 -1.1874 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6511 -0.1832 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0803 -0.9168 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5491 2.0370 -2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6984 0.4999 -2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1477 -3.4064 2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5650 -2.6837 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9562 -3.6561 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8631 -2.5334 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7307 -1.0610 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0316 -2.5770 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5189 4.0565 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1448 -0.1643 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0630 0.6381 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4359 4.6608 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2407 -0.6165 -2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1575 3.2930 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4809 -1.6569 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6887 -4.8025 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7536 -5.4284 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9489 -2.8691 -3.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7270 -4.2841 2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 17 1 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 56 1 0 0 0 0
6 27 1 0 0 0 0
6 33 1 0 0 0 0
6 59 1 0 0 0 0
7 28 2 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 42 1 0 0 0 0
13 16 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 17 2 0 0 0 0
17 51 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 28 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 52 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 29 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 30 1 0 0 0 0
27 31 2 0 0 0 0
28 54 1 0 0 0 0
29 32 2 0 0 0 0
29 55 1 0 0 0 0
30 33 2 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
31 58 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
4.2 InChl
InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)
4.3 InChlKey
MCIDWGZGWVSZMK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1CCN(CC1)CC2=CN=C(O2)C3=C4C=NNC4=CC(=C3)C5=C6C=CNC6=CC=C5
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
