3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 0 0 0 0 0 0999 V2000
5.5728 -0.3513 -1.9373 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.1260 1.4316 1.2736 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1548 -1.0056 1.6275 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6072 0.2374 1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7796 0.0440 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2112 1.3070 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2396 -1.1065 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 -0.0670 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8083 0.0962 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7817 2.4471 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8373 -2.3515 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4385 1.0899 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4664 -1.3299 -0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8819 2.3389 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9374 -2.4639 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 -0.6313 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0135 0.6909 1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8454 -0.7644 -1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1361 0.5580 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0519 -0.1696 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9291 0.3720 2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2940 2.3435 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 -1.8496 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3652 3.4316 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4423 -3.2476 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3006 1.0295 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 -1.4403 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3090 3.2303 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3859 -3.4367 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8144 -1.1015 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0920 1.2620 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7630 -1.3315 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0684 1.0278 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 23 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 16 2 0 0 0 0
9 17 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-bromophenyl)-2,3-dihydro-1H-perimidine
4.2 InChl
InChI=1S/C17H13BrN2/c18-13-9-7-12(8-10-13)17-19-14-5-1-3-11-4-2-6-15(20-17)16(11)14/h1-10,17,19-20H
4.3 InChlKey
YSRRRCGJBGQBDM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C3C(=C1)NC(NC3=CC=C2)C4=CC=C(C=C4)Br
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
