3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-6.5554 1.4840 -0.1853 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0873 -3.4859 -0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2234 0.0120 0.1300 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6814 -0.0130 0.3137 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9040 0.2994 -0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8794 1.1046 0.4600 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6991 1.9806 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1274 -0.2321 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4780 1.8963 1.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1581 1.3073 -2.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -1.1229 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5470 -0.3277 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3016 -2.2034 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5803 0.6394 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6249 -1.7003 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0144 -1.1094 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5026 2.0120 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6722 1.4342 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8261 2.5148 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9321 -4.4899 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9486 0.8705 0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 2.2813 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2763 2.9051 -0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3606 -0.8110 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4791 -0.8198 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4308 2.2142 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6176 1.2944 2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0958 2.7951 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1865 0.9440 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5122 0.4658 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1236 2.0217 -2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 0.9523 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 -2.2727 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5142 -2.0952 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2701 -0.6396 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6001 2.6010 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1226 3.5541 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4381 -5.4654 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4885 -4.3620 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6034 -4.4662 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 8 1 0 0 0 0
4 16 2 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 15 1 0 0 0 0
14 17 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[5-(5-bromo-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]-N-(2-methylbutyl)methanimine
4.2 InChl
InChI=1S/C15H20BrN3O/c1-4-10(2)8-17-9-13-14(20-3)7-12(18-13)11-5-6-15(16)19-11/h5-7,9-10,18-19H,4,8H2,1-3H3
4.3 InChlKey
QYKQDJUHANOWDN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)CN=CC1=C(C=C(N1)C2=CC=C(N2)Br)OC
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
