3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
5.3077 1.1067 0.2866 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0231 1.5928 1.4669 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4771 1.7648 -1.0121 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3917 -0.1176 0.2730 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.9607 1.3588 0.4871 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3291 1.4525 -1.5198 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6953 1.1479 0.6937 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7616 1.3490 -1.5202 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1483 0.8341 -0.1537 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7146 1.8386 -1.1752 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1848 0.4337 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0229 1.2703 -1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0055 0.8442 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9346 3.2464 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3559 -0.5404 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2749 1.3562 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0804 1.8815 1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5622 -1.2009 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4707 1.2529 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6494 1.2564 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8359 1.1382 1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6595 -0.4276 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5603 -2.5738 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2118 1.0751 1.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5490 1.4431 -2.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7774 -1.0395 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6781 -3.1858 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7866 -2.4186 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7410 -0.5960 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6120 -1.1388 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1969 -1.3355 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9527 -2.4768 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5378 -2.6734 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4158 -3.2441 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7816 -4.6743 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8761 -0.0844 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0251 1.9483 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 -0.3298 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5002 1.2687 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7867 0.3987 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5017 2.0038 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3833 1.7269 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8393 0.3989 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3885 3.8962 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5948 3.2473 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9864 3.7105 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6775 0.3047 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8846 -1.2541 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3017 2.6187 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0517 1.0775 2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9958 2.4627 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2058 1.0763 2.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6742 0.6452 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7017 -3.1806 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8713 0.9716 2.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5516 1.5217 -3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6419 -0.4428 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6853 -4.2595 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6573 -2.8952 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2467 -0.5604 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2919 -0.9096 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8535 -2.9101 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8978 -3.2609 1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6037 -5.2658 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1800 -5.1220 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8391 -4.7555 -0.8398 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 7 1 0 0 0 0
1 29 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 16 2 0 0 0 0
6 25 1 0 0 0 0
7 20 1 0 0 0 0
7 24 1 0 0 0 0
8 20 1 0 0 0 0
8 25 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 19 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 24 2 0 0 0 0
21 52 1 0 0 0 0
22 26 1 0 0 0 0
22 53 1 0 0 0 0
23 27 2 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 28 2 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 60 1 0 0 0 0
31 33 2 0 0 0 0
31 61 1 0 0 0 0
32 34 2 0 0 0 0
32 62 1 0 0 0 0
33 34 1 0 0 0 0
33 63 1 0 0 0 0
34 35 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C27H31N5O2S/c1-20-9-11-23(12-10-20)35(33,34)32-16-14-24-26(28-19-29-27(24)32)30(3)25-18-31(15-13-21(25)2)17-22-7-5-4-6-8-22/h4-12,14,16,19,21,25H,13,15,17-18H2,1-3H3/t21-,25+/m1/s1
4.3 InChlKey
GWMBPMUFLFJILW-BWKNWUBXSA-N
4.4 Canonical SMILES
CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3S(=O)(=O)C4=CC=C(C=C4)C)CC5=CC=CC=C5
4.5 lsomeric SMILES
C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3S(=O)(=O)C4=CC=C(C=C4)C)CC5=CC=CC=C5
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
