3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-4.4530 -0.3905 -3.9466 Br 0 0 0 0 0 0 0 0 0 0 0 0
7.7303 0.0435 -0.5273 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7757 -1.8453 1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1118 1.3049 0.2454 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0135 3.8832 1.7203 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4324 -0.0966 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2388 1.0959 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7836 0.2635 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7254 -0.6481 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8468 -0.6231 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1858 2.0472 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2243 0.2101 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3607 -1.5057 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3503 -0.3175 -2.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6168 -2.0310 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8770 -1.0227 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9651 1.3913 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6306 1.9188 1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6499 3.0885 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6063 -0.8431 -2.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 -3.2304 1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2397 -1.6999 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3111 -3.3693 2.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2702 -1.0744 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3583 1.3397 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5375 2.8557 2.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5562 3.9730 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0109 0.1068 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0284 -4.8241 2.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0533 -1.5487 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5386 2.1015 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8581 0.3518 -2.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1278 -2.6919 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -1.9585 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 2.3681 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2895 1.1171 2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3243 3.2186 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3320 -3.7480 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4037 -3.6790 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2197 -2.1157 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5498 -2.8656 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4985 -2.8475 3.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7655 -2.0420 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9229 2.2680 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9176 2.8017 3.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9510 4.8041 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2598 -5.3525 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9015 -4.8942 3.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8060 -5.3374 3.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 31 1 0 0 0 0
5 26 2 0 0 0 0
5 27 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 30 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
14 20 2 0 0 0 0
14 32 1 0 0 0 0
15 22 2 0 0 0 0
15 33 1 0 0 0 0
16 24 1 0 0 0 0
16 34 1 0 0 0 0
17 25 2 0 0 0 0
17 35 1 0 0 0 0
18 26 1 0 0 0 0
18 36 1 0 0 0 0
19 27 2 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 29 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 28 2 0 0 0 0
24 43 1 0 0 0 0
25 28 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(5-bromo-2-propoxyphenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine
4.2 InChl
InChI=1S/C24H20BrClN2O/c1-2-13-29-23-8-5-18(25)14-20(23)21-15-22(16-3-6-19(26)7-4-16)28-24(21)17-9-11-27-12-10-17/h3-12,14-15,28H,2,13H2,1H3
4.3 InChlKey
HHBOWXZOLYQFNY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOC1=C(C=C(C=C1)Br)C2=C(NC(=C2)C3=CC=C(C=C3)Cl)C4=CC=NC=C4
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
