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
2.3224 -3.3441 1.0940 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0723 -2.3133 1.8043 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9107 -4.6588 0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9986 4.6722 -0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2618 -1.4402 -0.5804 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7083 2.1827 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3182 0.9684 -0.5230 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9678 0.8693 1.4418 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8327 -2.6634 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8324 -3.0036 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5352 -3.7536 -1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0842 -1.3734 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7847 -3.5865 1.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7908 -0.1896 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0296 0.9614 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8906 -0.2493 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6788 2.4203 0.6885 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1280 3.3723 -1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6764 3.4988 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3282 -0.2810 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2209 4.3842 -1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 2.8298 1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0848 0.2905 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9922 -0.8687 -1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4783 0.2518 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7560 0.9524 1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3845 -0.8927 -1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1557 -0.3320 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9344 1.2961 2.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9587 -2.3217 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7438 -3.5309 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 -4.7956 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8068 -3.5620 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0094 -4.0477 2.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3048 -2.6190 2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1491 -4.2480 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8737 -0.1830 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2619 1.5197 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6105 3.1065 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 3.8184 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3254 3.1288 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3251 3.7841 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8782 4.0192 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7713 5.3203 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2458 2.0496 2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6598 2.9888 2.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3745 3.7545 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4283 -1.3136 -2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7678 1.1575 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8799 -1.3538 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2395 -0.3510 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9482 0.9896 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1292 1.8052 3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 12 1 0 0 0 0
5 16 2 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 15 2 0 0 0 0
7 16 1 0 0 0 0
8 25 1 0 0 0 0
8 29 1 0 0 0 0
8 52 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
24 48 1 0 0 0 0
25 28 2 0 0 0 0
26 29 2 0 0 0 0
26 49 1 0 0 0 0
27 28 1 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
(3R)-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine
4.2 InChl
InChI=1S/C21H24N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(7-8-21)29(2,26)27)23-20(24-19)16-4-3-5-17-15(16)6-9-22-17/h3-6,9,12,14,22H,7-8,10-11,13H2,1-2H3/t14-/m1/s1
4.3 InChlKey
SCGCBAAYLFTIJU-CQSZACIVSA-N
4.4 Canonical SMILES
CC1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=O)(=O)C)C4=C5C=CNC5=CC=C4
4.5 lsomeric SMILES
C[C@@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=O)(=O)C)C4=C5C=CNC5=CC=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
