3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
7.1163 -0.8277 -0.5819 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0258 -2.0034 -0.7674 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7025 -3.0195 1.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0059 1.8290 -0.0564 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8185 1.3743 0.1470 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5276 2.6789 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3456 0.5164 -0.3271 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8500 2.3728 -0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0477 -3.0072 -0.5905 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9195 2.9577 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5107 0.5184 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3073 2.6318 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9110 0.2715 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6231 2.0418 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1662 1.1019 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0898 3.0632 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7779 1.2324 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2886 3.2755 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6004 1.4445 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1336 2.4661 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6280 1.8141 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4224 -0.2837 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8805 1.5156 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7258 0.1644 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -2.1514 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1082 -2.6367 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 -2.5219 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4183 -1.8960 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0514 -2.3811 1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2064 -2.0108 2.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3419 -3.1719 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3072 -3.5765 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5948 -3.7825 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9984 3.1875 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5495 3.8537 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5327 0.4804 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8588 -0.2929 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9820 3.4580 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2589 2.5774 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8495 0.1400 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2892 -0.6677 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5614 0.1819 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1928 0.9964 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8515 1.9078 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7162 3.7030 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1762 0.4460 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 4.0718 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2147 0.8224 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8025 3.6100 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8620 1.9740 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3596 -2.7207 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 -1.6117 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8474 -2.4469 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1636 -1.8119 3.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9167 -3.1736 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9530 -3.7019 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9918 -3.6672 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2886 -4.0758 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 31 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 49 1 0 0 0 0
7 21 1 0 0 0 0
7 22 2 0 0 0 0
8 21 2 0 0 0 0
8 23 1 0 0 0 0
9 26 1 0 0 0 0
9 31 1 0 0 0 0
9 55 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
17 46 1 0 0 0 0
18 20 2 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 50 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 30 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
4.2 InChl
InChI=1S/C24H25ClN6OS/c1-3-22(32)27-18-5-4-6-20(15-18)33-23-21(25)16-26-24(29-23)28-17-7-9-19(10-8-17)31-13-11-30(2)12-14-31/h3-10,15-16H,1,11-14H2,2H3,(H,27,32)(H,26,28,29)
4.3 InChlKey
KIISCIGBPUVZBF-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)SC4=CC=CC(=C4)NC(=O)C=C)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
