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
5.1069 -1.7077 0.3051 S 0 0 0 0 0 0 0 0 0 0 0 0
7.8946 -1.0106 -0.5837 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1395 -0.0792 -1.9734 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4077 -2.4659 1.5131 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4308 -2.2756 -0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 0.7050 0.1341 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6744 -0.3830 0.3063 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8061 -0.1436 0.4463 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6307 -2.7928 0.3477 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1944 -0.5749 -0.8109 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3231 1.5288 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6866 1.7284 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8872 0.2205 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1191 3.0282 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4391 2.6201 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8986 3.9095 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2403 4.1134 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7850 -0.8360 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0991 -0.5424 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4992 -0.0992 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4049 -1.3178 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5554 3.2981 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7063 -0.6998 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9576 5.0648 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0961 -1.5838 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7473 -1.0633 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7028 -1.2607 1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3876 -0.7519 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3431 -0.9492 1.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2247 -0.0308 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0091 1.0526 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2388 0.6598 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4219 -1.3253 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6738 2.3318 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4915 1.4305 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3285 -2.3753 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5410 -3.7891 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8877 -3.6339 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3860 2.4798 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6025 5.1200 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4503 -1.8490 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8438 2.7696 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2005 2.9730 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7473 4.3641 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1092 -0.3579 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2885 5.8749 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9562 4.7712 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8894 5.4511 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2768 -1.0953 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 -1.4485 2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9522 -0.5664 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8057 -0.9056 2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5111 0.4765 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7716 -0.3481 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4299 3.0983 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5995 2.2020 1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7153 2.7154 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7951 1.7643 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3630 2.3145 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3131 0.8377 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3762 -2.2140 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1467 -4.7507 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5765 -4.4671 0.2206 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 8 1 0 0 0 0
1 21 1 0 0 0 0
2 10 1 0 0 0 0
2 30 1 0 0 0 0
3 20 2 0 0 0 0
6 12 1 0 0 0 0
6 19 2 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
7 45 1 0 0 0 0
8 30 1 0 0 0 0
8 53 1 0 0 0 0
9 25 1 0 0 0 0
9 37 2 0 0 0 0
10 32 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 14 2 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 24 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
19 25 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 28 2 0 0 0 0
23 29 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 33 2 0 0 0 0
26 28 1 0 0 0 0
26 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 52 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
36 38 2 0 0 0 0
36 61 1 0 0 0 0
37 38 1 0 0 0 0
37 62 1 0 0 0 0
38 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-6,8-dimethyl-2-pyridin-2-ylquinoline-4-carboxamide
4.2 InChl
InChI=1S/C28H25N5O4S/c1-16-13-17(2)26-22(14-16)23(15-25(31-26)24-7-5-6-12-29-24)27(34)30-20-8-10-21(11-9-20)38(35,36)33-28-18(3)19(4)32-37-28/h5-15,33H,1-4H3,(H,30,34)
4.3 InChlKey
HTSLEZOTMYUPLU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C2C(=C1)C(=CC(=N2)C3=CC=CC=N3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)NC5=C(C(=NO5)C)C)C
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
