3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
-0.8778 1.0243 -0.5457 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.2047 1.0633 -0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7856 -1.1428 0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6815 0.9799 0.5227 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2672 -2.2441 0.6223 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6247 -0.5459 -0.5412 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5907 -1.4802 0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4073 -0.1315 0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2135 -1.9337 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9472 -2.3267 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6427 0.5293 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9282 -1.2509 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2688 0.0439 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5360 1.4244 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9434 -0.2792 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0615 -0.3490 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8175 0.8400 1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6069 2.9495 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5105 0.8657 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4257 -1.0536 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8115 -0.5171 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4592 0.8566 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8944 -1.3660 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0292 0.8347 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4125 0.4886 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1949 -0.8632 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3297 1.3376 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8390 2.2435 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6844 0.0026 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0323 -1.9846 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0214 -2.6360 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5553 -3.2761 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1924 -2.4629 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8815 1.4185 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7347 0.7804 -1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0468 -0.2285 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9649 0.9928 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6901 1.3285 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3572 3.3730 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8750 3.3551 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6013 3.3055 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1488 1.0513 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7000 -0.2073 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4912 1.3461 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6752 0.8228 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8850 0.3718 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7466 -2.4216 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2186 1.5235 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0262 -1.5404 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4944 2.3899 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4068 2.7890 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4389 2.1908 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9405 2.8352 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2909 0.4484 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3087 -0.1113 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3934 -0.9932 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 15 2 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 20 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 12 1 0 0 0 0
7 16 2 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 45 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
24 27 2 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-[(4-propan-2-yloxybenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
4.2 InChl
InChI=1S/C21H27N3O4S/c1-13(2)27-15-8-6-14(7-9-15)18(25)23-19-22-16-10-11-24(12-17(16)29-19)20(26)28-21(3,4)5/h6-9,13H,10-12H2,1-5H3,(H,22,23,25)
4.3 InChlKey
PNSFNXURLSDVRV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC1=CC=C(C=C1)C(=O)NC2=NC3=C(S2)CN(CC3)C(=O)OC(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
