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
-3.5527 -4.1208 -1.1876 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.7056 -1.0377 2.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0416 -1.0185 -2.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3403 1.1551 -0.2186 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5027 -1.8572 0.0621 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2872 0.8353 -1.6411 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6439 1.5899 -0.6720 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8746 -0.1402 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5818 -0.1232 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2890 1.2261 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4925 2.2290 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3892 1.9879 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8691 -1.3355 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5060 2.5567 -1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4925 -1.3136 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0394 1.7429 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7545 1.2838 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4745 -2.5170 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7662 -2.5040 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 -1.3854 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8716 -1.9864 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5933 -0.7075 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2201 0.0973 1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6083 -0.3251 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9061 1.2973 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9253 1.6344 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2835 -0.1163 2.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6111 2.8524 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1905 0.7159 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4591 2.5383 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0116 3.1380 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5656 3.0501 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0243 3.4958 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9080 2.1106 -2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4904 2.8023 -2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4977 -1.3095 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0440 1.4443 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8395 1.3898 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0143 2.8381 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4233 1.7591 2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2302 0.3599 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8297 1.0227 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9282 -3.4560 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9172 -2.2749 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3065 -2.8112 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2506 -2.1154 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4048 1.9158 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3177 1.1194 -2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8907 0.7610 3.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3208 -0.2707 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7063 -0.9737 2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3850 2.5721 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0921 3.4301 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8919 3.5094 -1.7542 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-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)
4.3 InChlKey
CWZRACDIDASDPP-UHFFFAOYSA-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
-
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
