3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
1.2128 4.1764 0.7424 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.6918 -1.7134 0.8419 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6759 1.0394 -2.2724 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2070 -0.2532 0.2603 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3382 -0.5630 -1.0672 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2453 1.1958 -0.6075 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5458 0.2826 0.3811 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0434 0.4804 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 -0.4164 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5528 -1.7119 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4107 0.0331 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9207 -1.5791 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6660 0.0809 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2387 -0.2793 1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8494 1.8551 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8292 -2.9860 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8271 0.6544 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4568 1.4537 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5332 2.3254 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5044 -0.8197 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5154 -1.3260 -1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6818 -0.6999 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2892 -1.1645 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1875 0.5820 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3968 -0.4323 1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8425 0.7085 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9341 -2.4308 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9748 1.5079 1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4730 1.3657 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5533 -1.0415 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4085 0.4587 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7046 -2.3216 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4132 -1.3578 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2095 0.2047 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6333 -0.1038 2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6834 2.5384 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3409 -3.2994 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0803 -2.9039 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5170 -3.7876 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5169 0.5159 -2.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8743 0.1918 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6653 1.7290 -2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 1.8405 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6737 -1.3263 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 -2.3671 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1112 0.2056 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8555 -0.8332 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6079 2.0615 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8075 -3.0897 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6002 -2.2008 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1404 -3.0084 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6380 2.5161 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3913 1.0491 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7833 1.5933 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 2 0 0 0 0
3 24 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
5 46 1 0 0 0 0
6 24 1 0 0 0 0
6 26 1 0 0 0 0
6 48 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 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 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
25 26 2 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-bromo-1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide
4.2 InChl
InChI=1S/C22H26BrN3O2/c1-6-15(5)26-11-13(3)20-17(8-16(23)9-19(20)26)21(27)24-10-18-12(2)7-14(4)25-22(18)28/h7-9,11,15H,6,10H2,1-5H3,(H,24,27)(H,25,28)/t15-/m0/s1
4.3 InChlKey
CWZRACDIDASDPP-HNNXBMFYSA-N
4.4 Canonical SMILES
CCC(C)N1C=C(C2=C(C=C(C=C21)Br)C(=O)NCC3=C(C=C(NC3=O)C)C)C
4.5 lsomeric SMILES
CC[C@H](C)N1C=C(C2=C(C=C(C=C21)Br)C(=O)NCC3=C(C=C(NC3=O)C)C)C
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
