3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 0 0 0 0 0 0999 V2000
6.5466 -0.3802 0.3383 S 0 0 0 0 0 0 0 0 0 0 0 0
-10.4193 -0.9061 -0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4720 -1.5605 2.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7972 -1.1167 0.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5583 1.0277 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3175 -0.3384 -0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7683 -0.2743 0.6132 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7985 0.5035 -0.6408 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1251 1.9579 0.1775 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8176 4.1171 -0.3249 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1614 -0.2449 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5970 -0.3362 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2077 -0.9115 -1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1937 0.2589 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8074 -0.3111 -1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9308 -0.3246 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3762 -0.9533 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1042 0.3186 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9949 -0.9392 1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1682 -0.2960 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7229 0.3330 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7156 -0.5042 1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5022 -1.2416 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2596 -0.7297 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5103 1.0049 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2256 0.6526 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4949 0.2448 2.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5165 -1.9649 2.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 2.3726 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4872 0.1324 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8980 2.7572 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9360 -2.4638 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4509 -1.4400 -2.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9198 3.5556 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1274 -3.1740 -2.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8848 -2.6623 -2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0407 4.6128 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3264 -0.7758 3.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3158 0.8032 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5755 -1.3872 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2652 0.1741 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5982 -0.8181 -2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1640 -1.9896 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2352 1.3445 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8106 0.0912 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1577 -0.8981 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8287 0.7218 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0086 -0.4734 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0101 -1.4686 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4981 0.8337 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1001 0.8325 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7388 -0.0224 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4353 -0.9882 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4968 -0.1766 3.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6136 1.3011 2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9757 0.1984 3.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4666 -2.5078 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8658 -2.4855 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0424 -2.0443 3.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5110 1.2270 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6679 -0.9335 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8957 -2.8928 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4894 -1.0566 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9630 3.6335 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4652 -4.1255 -2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2579 -3.2130 -3.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0163 4.6693 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1770 5.6724 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8776 -1.4035 4.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3036 -0.4304 3.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6687 0.0803 3.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 11 1 0 0 0 0
2 48 1 0 0 0 0
3 19 1 0 0 0 0
3 38 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 20 1 0 0 0 0
7 26 1 0 0 0 0
7 53 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 60 1 0 0 0 0
9 26 2 0 0 0 0
9 31 1 0 0 0 0
10 31 1 0 0 0 0
10 37 1 0 0 0 0
10 67 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 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
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
18 21 2 0 0 0 0
18 50 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 51 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 32 2 0 0 0 0
24 33 2 0 0 0 0
25 29 1 0 0 0 0
25 30 2 0 0 0 0
26 30 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 31 2 0 0 0 0
29 34 1 0 0 0 0
30 61 1 0 0 0 0
32 35 1 0 0 0 0
32 62 1 0 0 0 0
33 36 1 0 0 0 0
33 63 1 0 0 0 0
34 37 2 0 0 0 0
34 64 1 0 0 0 0
35 36 2 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
37 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]piperidin-4-ol
4.2 InChl
InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)
4.3 InChlKey
NMJMRSQTDLRCRQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)S(=O)(=O)C1=CC=CC=C1NC2=CC(=NC3=C2C=CN3)NC4=C(C=C(C=C4)N5CCC(CC5)O)OC
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
