3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-4.8646 -2.8794 -0.7189 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1853 -2.4264 -0.7299 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0290 0.3751 2.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8066 3.5919 -0.9642 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3816 3.7284 0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0288 0.2995 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2483 -0.5286 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3104 -0.3769 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1103 1.7755 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7316 -1.3791 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3625 -1.2489 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7813 -0.3385 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4567 -0.1382 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8925 2.3230 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2286 2.4553 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8688 -2.1178 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5610 -1.8824 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9187 -1.0772 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6551 -0.7716 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4623 -1.9669 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7072 -1.6437 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3409 4.2269 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2812 -1.5422 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5098 -1.4603 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3630 0.3288 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4485 0.5455 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1026 1.2944 2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8191 1.8379 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0604 2.0628 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2783 -2.8122 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5884 -2.5571 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3673 -0.9534 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5411 -0.5742 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4368 5.2477 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 6 1 0 0 0 0
3 27 1 0 0 0 0
4 14 2 0 0 0 0
4 22 1 0 0 0 0
5 15 1 0 0 0 0
5 22 2 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
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 2 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
11 24 1 0 0 0 0
12 18 2 0 0 0 0
12 25 1 0 0 0 0
13 19 2 0 0 0 0
13 26 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 21 2 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis(4-chlorophenyl)-pyrimidin-5-ylmethanol
4.2 InChl
InChI=1S/C17H12Cl2N2O/c18-15-5-1-12(2-6-15)17(22,14-9-20-11-21-10-14)13-3-7-16(19)8-4-13/h1-11,22H
4.3 InChlKey
CSRYTZCLFTYZLS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl
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
