3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
4.8808 -1.1177 -2.1909 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3929 1.1505 1.6061 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5384 -1.7825 0.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6087 1.7113 0.2742 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5675 1.1931 -0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3279 0.3829 -0.5963 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2808 0.0848 -1.2857 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5875 -3.2553 0.8794 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8912 -2.2360 -0.8744 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4562 -0.5768 0.2168 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3204 -1.7645 -1.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3170 2.6864 -0.7226 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4713 2.7024 0.7982 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6737 2.2208 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4378 1.5517 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1308 1.1816 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8366 1.7119 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9455 2.4946 1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8359 1.0780 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2158 2.4348 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3323 0.0507 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1283 -1.1244 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9348 -2.2065 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 -1.5522 1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5295 -0.3615 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9918 -1.0453 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5764 -2.8683 1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4321 -1.3669 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7032 -1.3778 1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0567 3.6785 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8962 3.6461 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3465 3.0827 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6165 1.7911 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8873 0.6789 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1219 1.8364 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7712 0.1955 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5091 0.6864 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4673 2.0434 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4807 3.4482 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9986 1.9916 2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5106 3.2150 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8747 2.2445 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8234 2.8358 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7874 0.3789 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5169 -0.9766 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7438 -0.9850 -2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0118 -4.1723 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1662 -3.5619 2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6437 -1.7976 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8831 -1.7644 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7547 -0.2866 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 25 1 0 0 0 0
2 19 2 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 19 1 0 0 0 0
6 25 1 0 0 0 0
6 44 1 0 0 0 0
7 21 2 0 0 0 0
7 26 1 0 0 0 0
8 23 1 0 0 0 0
8 27 1 0 0 0 0
8 47 1 0 0 0 0
9 23 1 0 0 0 0
9 26 2 0 0 0 0
10 25 2 0 0 0 0
10 28 1 0 0 0 0
11 28 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 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
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 27 2 0 0 0 0
24 45 1 0 0 0 0
26 46 1 0 0 0 0
27 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,6aR)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
4.2 InChl
InChI=1S/C18H22N8O2S/c1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)24-29-17/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27)/t10-,11+,12?
4.3 InChlKey
DNBCBAXDWNDRNO-FOSCPWQOSA-N
4.4 Canonical SMILES
CN(C1CC2CN(CC2C1)C(=O)NC3=NC(=NS3)OC)C4=NC=NC5=C4C=CN5
4.5 lsomeric SMILES
CN(C1C[C@@H]2CN(C[C@@H]2C1)C(=O)NC3=NC(=NS3)OC)C4=NC=NC5=C4C=CN5
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
