3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-4.1903 -2.0693 -1.6379 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2431 3.0230 -1.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5369 1.5587 1.2544 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 2.1969 0.3580 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1694 0.1614 -0.6292 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4492 -2.8881 -0.9254 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1375 -4.9252 -1.5253 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3755 1.1122 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5794 2.6994 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3597 0.3356 1.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4887 1.9238 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0147 0.9234 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9744 -0.8291 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9933 2.7524 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7264 3.8349 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8514 2.1192 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1266 3.8222 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9473 4.3729 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1279 -0.6162 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3599 -2.0632 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9777 1.2271 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 -1.6840 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9235 -3.1310 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0892 -2.9413 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1287 -0.8399 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0737 -1.0420 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8009 -2.2269 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6675 -4.0355 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9117 -2.7713 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8652 -0.0612 2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1559 0.9728 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5488 0.1440 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8431 2.3370 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1335 4.2689 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0862 4.2960 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0815 5.2375 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6265 0.3444 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 -2.2190 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6033 -1.5219 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 -4.1052 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5785 0.0674 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2533 -0.4105 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1123 -2.1479 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8319 -2.8216 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6736 -3.7799 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 25 1 0 0 0 0
2 16 2 0 0 0 0
3 21 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 21 1 0 0 0 0
5 25 1 0 0 0 0
5 41 1 0 0 0 0
6 27 2 0 0 0 0
7 28 3 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 32 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 17 2 0 0 0 0
14 33 1 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
20 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
27 29 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[(4-cyanophenyl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
4.2 InChl
InChI=1S/C22H16N4O2S/c1-14-10-20(29-25-14)24-22(28)21(27)18-12-17(26-9-3-2-4-19(18)26)11-15-5-7-16(13-23)8-6-15/h2-10,12H,11H2,1H3,(H,24,28)
4.3 InChlKey
IZZYUABKZYIINT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NSC(=C1)NC(=O)C(=O)C2=C3C=CC=CN3C(=C2)CC4=CC=C(C=C4)C#N
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
