3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
-2.3018 -3.3701 -1.0870 S 0 0 1 0 0 0 0 0 0 0 0 0
-2.8267 -4.7143 -0.8427 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0580 4.6397 0.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0629 -2.2486 -1.8485 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2662 -1.4377 0.5820 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7417 2.1642 0.3938 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2973 0.9713 0.5195 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0045 0.8737 -1.3716 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1750 -0.2699 0.7417 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8155 -2.6828 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8110 -3.0299 1.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5071 -3.7685 1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0805 -1.3849 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7517 -3.5910 -1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7994 -0.2089 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0503 0.9501 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8825 -0.2402 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7152 2.3893 -0.6937 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1735 3.3610 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7237 3.4583 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3204 -0.2568 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2768 4.3622 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9877 2.8037 -1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0788 0.3145 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0060 -0.8280 1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4646 0.2679 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7950 0.9743 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3943 -0.8051 1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9989 1.3067 -2.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 -3.5663 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9425 -2.3478 2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7794 -3.5679 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5256 -4.8123 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9548 -4.0862 -2.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2874 -2.6185 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 -4.2213 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8825 -0.2115 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0803 -2.3767 -2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2889 1.4821 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4424 3.8133 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6528 3.1025 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3685 3.0833 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3757 3.7351 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9298 3.9920 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8367 5.3036 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4254 3.7345 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7031 2.9534 -2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2792 2.0301 -2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 -1.2839 2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8215 1.1869 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9450 -1.2455 2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9931 0.9837 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2285 1.8119 -3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 4 2 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 38 1 0 0 0 0
5 13 1 0 0 0 0
5 17 2 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 16 2 0 0 0 0
7 17 1 0 0 0 0
8 26 1 0 0 0 0
8 29 1 0 0 0 0
8 52 1 0 0 0 0
9 26 2 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
4.2 InChl
InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1
4.3 InChlKey
OHUHVTCQTUDPIJ-JYCIKRDWSA-N
4.4 Canonical SMILES
CC1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=N)(=O)C)C4=C5C=CNC5=NC=C4
4.5 lsomeric SMILES
C[C@@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)[S@](=N)(=O)C)C4=C5C=CNC5=NC=C4
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
