3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
7.2842 -3.1531 0.2565 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.6096 -1.6669 -0.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2264 2.4985 0.8409 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3402 0.9328 -1.1518 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2073 0.2092 -0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4512 0.4472 0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0440 -0.0678 2.0521 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6937 -2.3986 1.7061 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 -0.0751 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 0.5044 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7439 0.7732 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7543 2.1263 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0391 -0.3182 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4173 1.8936 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5417 -1.4414 -1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5522 0.4771 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1632 -1.6866 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3963 -2.2376 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7469 -0.8351 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0911 1.5212 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4460 -0.4641 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4973 -1.0537 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8261 1.1972 1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8228 0.1855 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6757 1.2190 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2847 -1.1142 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0254 0.9463 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6347 -1.3869 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5050 -0.3567 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2570 3.3245 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8553 -0.0164 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0912 1.6969 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3292 3.0416 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6925 2.6468 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4881 -1.8831 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6564 -2.3900 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4705 -3.3023 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2260 1.2095 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3455 -1.6658 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9525 2.5574 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2732 1.9729 2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1675 1.4162 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6688 -1.9574 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7091 1.7434 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6865 -3.1192 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2475 -2.5534 2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5594 -0.5524 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2886 3.4750 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8285 4.2964 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6629 2.8851 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 21 2 0 0 0 0
3 25 1 0 0 0 0
3 30 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
5 38 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
6 42 1 0 0 0 0
7 22 2 0 0 0 0
7 23 1 0 0 0 0
8 22 1 0 0 0 0
8 45 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
23 41 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 29 2 0 0 0 0
27 44 1 0 0 0 0
28 29 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[1-[(2-aminopyridin-4-yl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea
4.2 InChl
InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)
4.3 InChlKey
ZXBFYBLSJMEBEP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)Br)NC(=O)NC2=C3C=CN(C3=CC=C2)CC4=CC(=NC=C4)N
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
