3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
7.8170 1.4456 -0.9881 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3499 -2.4614 1.9890 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.4918 1.0034 0.8766 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 0.0115 2.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3588 4.1905 1.3201 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8369 4.7002 -0.4002 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5440 -0.0136 0.6315 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6579 2.5628 -0.3452 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5752 -0.5595 -0.8418 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1019 -5.8682 -0.0901 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.1754 -2.3513 -0.1077 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1542 2.4180 0.1501 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0167 0.9421 0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 1.1979 0.9222 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0612 2.2835 -0.1465 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4573 0.5449 -0.2329 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7718 0.8881 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7434 1.9373 -1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2269 1.6337 -1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9291 0.3563 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5677 -0.5067 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0356 3.4823 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1149 -1.7456 1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8693 -1.3049 -1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0014 -0.8390 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6355 -3.4575 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5134 -3.6760 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5574 -4.3852 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4899 -4.8032 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7907 -5.3165 -1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4709 3.6050 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1561 -6.8776 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 2.1807 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 3.2427 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6160 3.0191 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3279 0.7626 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1623 1.7581 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 1.5908 1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5221 3.2087 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0059 -0.3929 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2477 1.7690 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9080 0.0645 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2514 1.0753 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6316 2.7721 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6685 1.3664 -2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7387 2.5548 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7455 -0.5108 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1581 2.0230 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5778 -1.6223 -2.6528 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0903 -0.7225 -2.3706 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4253 -2.1928 -1.4209 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.1396 -1.9095 -0.5568 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.4495 -0.2785 0.0905 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.4907 -0.5503 -1.6685 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4902 -3.8203 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3545 -4.9873 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4893 -4.4150 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5177 -5.2236 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5760 -6.1287 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6573 -4.7667 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3569 -7.3113 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8439 -7.7035 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0920 -6.4649 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6472 1.6100 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9104 4.2419 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2277 3.8346 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6936 -0.2427 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 23 1 0 0 0 0
2 27 1 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 22 2 0 0 0 0
6 31 2 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
7 47 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
8 48 1 0 0 0 0
9 20 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 32 1 0 0 0 0
11 23 2 0 0 0 0
11 26 1 0 0 0 0
12 31 1 0 0 0 0
12 33 1 0 0 0 0
12 64 1 0 0 0 0
13 33 2 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
21 23 1 0 0 0 0
22 31 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 65 1 0 0 0 0
35 37 1 0 0 0 0
35 66 1 0 0 0 0
36 37 2 0 0 0 0
36 67 1 0 0 0 0
M ISO 6 49 2 50 2 51 2 52 2 53 2 54 2
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S,2R,4S)-4-[bis(trideuteriomethyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-N'-(5-chloropyridin-2-yl)oxamide
4.2 InChl
InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1/i1D3,2D3
4.3 InChlKey
HGVDHZBSSITLCT-KUPMTGFDSA-N
4.4 Canonical SMILES
CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(C(=O)[C@H]1CC[C@@H]([C@@H](C1)NC(=O)C2=NC3=C(S2)CN(CC3)C)NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C([2H])([2H])[2H]
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
