3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
-4.0255 3.5642 2.0270 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2517 -3.2055 1.3214 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4045 -1.3596 -0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0307 -3.5248 -0.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9563 2.0433 0.4032 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5896 1.5367 1.4732 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4197 -0.6688 1.3777 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6160 -1.0730 0.4721 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7662 2.5921 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7439 0.8579 1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3675 2.7850 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5850 1.0924 2.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2137 2.1996 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6042 0.6464 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7508 1.1705 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2443 2.8796 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4251 1.6591 -1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7332 0.2545 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4863 3.0191 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6672 1.7985 -2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4508 -1.4601 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6978 2.4785 -1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9812 0.6726 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9830 1.3344 -1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1853 0.4151 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 -3.7622 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0305 -3.4796 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1890 1.7387 -2.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3912 0.8193 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3930 1.4811 -1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8612 -4.2827 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4470 -2.4143 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2302 -4.0204 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8159 -2.1519 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7075 -2.9550 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1349 -2.6809 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0006 3.5605 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4456 1.9101 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5238 -0.0024 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6473 0.6228 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2385 3.1918 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0721 3.5570 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8635 1.8801 2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3923 0.1948 2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9349 2.2255 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6355 1.1247 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3000 3.5459 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8322 1.3764 -3.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6649 2.5865 -1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0559 1.5403 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2039 -0.0964 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0310 -3.3055 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6680 -4.8427 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1907 2.2529 -3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3289 0.6196 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3320 1.7958 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5027 -5.1171 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 -1.7811 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9115 -4.6541 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1605 -1.3257 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3690 -1.1840 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 36 1 0 0 0 0
3 61 1 0 0 0 0
4 36 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 14 2 0 0 0 0
7 21 1 0 0 0 0
8 18 1 0 0 0 0
8 21 2 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
15 18 2 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
20 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 28 1 0 0 0 0
24 50 1 0 0 0 0
25 29 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
31 33 1 0 0 0 0
31 57 1 0 0 0 0
32 34 2 0 0 0 0
32 58 1 0 0 0 0
33 35 2 0 0 0 0
33 59 1 0 0 0 0
34 35 1 0 0 0 0
34 60 1 0 0 0 0
35 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
4.2 InChl
InChI=1S/C28H25ClN4O2S/c29-23-8-4-5-9-25(23)32-14-16-33(17-15-32)26-18-24(21-6-2-1-3-7-21)30-28(31-26)36-19-20-10-12-22(13-11-20)27(34)35/h1-13,18H,14-17,19H2,(H,34,35)
4.3 InChlKey
RSHUJZXWKLIBRE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=CC=CC=C2Cl)C3=NC(=NC(=C3)C4=CC=CC=C4)SCC5=CC=C(C=C5)C(=O)O
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
