3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 0 0 0 0 0 0999 V2000
-4.0604 -0.4333 3.1022 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.6341 -0.2566 -2.1238 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8665 5.9094 -1.8133 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5431 -0.4019 2.2930 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4000 -2.5810 1.3787 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2220 -2.9328 -3.2822 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0761 -4.1752 -1.7152 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2321 -0.4429 3.5694 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1344 0.2786 1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6663 -2.5437 0.3621 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7684 -1.4527 -0.1858 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3495 0.9477 -0.1875 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0768 -2.0062 1.8746 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6987 -0.7583 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7329 -2.1694 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9634 -0.3346 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9973 -2.5680 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2751 0.2241 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3240 -3.0713 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0818 1.5578 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7786 -2.7635 -0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9458 0.3215 2.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5951 -2.2452 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1149 -1.4551 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 -2.5307 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3746 1.8495 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0661 1.7829 2.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8756 2.6134 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6596 -2.7111 -2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9117 -0.2457 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4760 -2.1929 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0083 -2.4258 -1.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7043 2.3978 3.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2350 2.3816 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4411 3.8645 -1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9388 0.2882 1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6379 0.3639 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1597 3.4007 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3657 4.8836 -1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7250 4.6519 -1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6923 1.4318 2.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3912 1.5075 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4184 2.0413 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4216 -3.5599 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2572 -0.0671 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4663 -0.2592 3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3575 0.2283 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 2.8684 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5541 -2.5113 2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5652 2.3516 2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6907 1.8790 3.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5320 -1.9845 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6942 -2.3875 -2.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 2.3469 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1978 1.8783 4.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8128 3.4502 3.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6171 1.4318 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6038 4.0814 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2152 3.2076 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0139 5.8519 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7247 1.8605 3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9624 1.9955 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0049 2.9318 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 37 1 0 0 0 0
3 40 1 0 0 0 0
4 8 2 0 0 0 0
4 9 2 0 0 0 0
4 13 1 0 0 0 0
4 22 1 0 0 0 0
5 25 1 0 0 0 0
6 29 1 0 0 0 0
7 19 2 0 0 0 0
10 24 2 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 24 1 0 0 0 0
12 16 1 0 0 0 0
12 26 2 0 0 0 0
13 23 1 0 0 0 0
13 49 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
17 44 1 0 0 0 0
18 20 2 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
20 26 1 0 0 0 0
20 28 1 0 0 0 0
21 25 1 0 0 0 0
21 29 2 0 0 0 0
22 27 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 31 1 0 0 0 0
24 30 1 0 0 0 0
26 48 1 0 0 0 0
27 33 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 34 2 0 0 0 0
28 35 1 0 0 0 0
29 32 1 0 0 0 0
30 36 2 0 0 0 0
30 37 1 0 0 0 0
31 32 2 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
34 38 1 0 0 0 0
34 57 1 0 0 0 0
35 39 2 0 0 0 0
35 58 1 0 0 0 0
36 41 1 0 0 0 0
37 42 2 0 0 0 0
38 40 2 0 0 0 0
38 59 1 0 0 0 0
39 40 1 0 0 0 0
39 60 1 0 0 0 0
41 43 2 0 0 0 0
41 61 1 0 0 0 0
42 43 1 0 0 0 0
42 62 1 0 0 0 0
43 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
4.2 InChl
InChI=1S/C30H20Cl3F2N3O4S/c1-2-12-43(41,42)37-24-11-10-23(34)26(27(24)35)28(39)20-15-38(30(40)25-21(32)4-3-5-22(25)33)29-19(20)13-17(14-36-29)16-6-8-18(31)9-7-16/h3-11,13-15,37H,2,12H2,1H3
4.3 InChlKey
PPUPUTQAJAIAIF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CN(C3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)C(=O)C5=C(C=CC=C5Cl)Cl)F
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
