3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-2.2179 -1.3055 -0.8193 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3260 1.7164 0.4316 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4311 -0.5687 -0.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7107 0.0070 1.7668 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1362 -2.2765 -2.6534 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2129 4.9716 -0.5616 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5848 -1.3172 0.3897 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8397 -1.2342 -0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1578 0.8102 3.2507 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3683 -2.0596 -2.2157 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 2.6165 -0.6481 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8040 3.0017 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1377 3.9221 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1049 4.3469 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9223 0.4862 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1667 -0.6862 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3121 0.4200 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9461 -0.8184 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8007 -1.9247 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 -0.6395 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 -1.9909 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3767 -0.8869 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0535 -0.1172 1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1119 -0.3187 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3444 -1.4948 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4449 -0.2657 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6753 -0.8957 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7788 0.4688 -2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1360 -2.2601 2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5049 0.1811 2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0267 -1.8880 -1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1683 2.1789 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5972 2.2749 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7047 3.1223 -2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2290 3.9259 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1336 4.1001 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8114 4.9359 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5132 4.2289 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4725 5.2618 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 1.3368 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 -2.8541 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -2.9655 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6252 0.3434 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6047 1.5156 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5901 0.4376 -2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8773 0.0834 -2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0602 -2.3481 2.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3913 -1.7748 2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7846 -3.2713 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6911 -0.9804 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2019 0.9768 3.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8811 1.1309 3.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1052 -1.7395 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6517 -2.5123 -3.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 27 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 24 1 0 0 0 0
4 30 2 0 0 0 0
5 31 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 39 1 0 0 0 0
7 25 2 0 0 0 0
8 27 1 0 0 0 0
8 31 1 0 0 0 0
8 50 1 0 0 0 0
9 30 1 0 0 0 0
9 51 1 0 0 0 0
9 52 1 0 0 0 0
10 31 1 0 0 0 0
10 53 1 0 0 0 0
10 54 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 27 2 0 0 0 0
26 30 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(carbamoylamino)-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]thiophene-3-carboxamide
4.2 InChl
InChI=1S/C21H23N5O4S/c1-10-18(11(2)30-26-10)12-3-4-14(16(7-12)29-13-5-6-24-9-13)17-8-15(19(22)27)20(31-17)25-21(23)28/h3-4,7-8,13,24H,5-6,9H2,1-2H3,(H2,22,27)(H3,23,25,28)/t13-/m0/s1
4.3 InChlKey
NMFIXEFNQPDISY-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C)C2=CC(=C(C=C2)C3=CC(=C(S3)NC(=O)N)C(=O)N)OC4CCNC4
4.5 lsomeric SMILES
CC1=C(C(=NO1)C)C2=CC(=C(C=C2)C3=CC(=C(S3)NC(=O)N)C(=O)N)O[C@H]4CCNC4
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
