3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-4.5480 -4.8354 0.0908 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1403 -2.5770 -0.5159 O 0 5 0 0 0 0 0 0 0 0 0 0
0.3187 0.0511 0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4671 0.7131 2.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4009 1.5788 -1.5453 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9618 -1.2458 -0.7939 N 0 3 0 0 0 0 0 0 0 0 0 0
2.4989 -0.6375 0.6000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0180 0.4208 0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2578 3.0678 0.9728 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7161 3.8658 -0.9297 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7178 -1.0295 -0.7428 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9446 -0.4364 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6548 -1.0318 -1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7411 -0.7803 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4501 -1.3739 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1056 -0.7908 -1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4295 0.0941 1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8244 0.7771 0.7895 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6598 2.2299 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5994 2.6313 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4697 1.5105 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6232 -0.8312 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0589 -1.8022 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1699 4.3312 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7919 4.7199 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6564 -3.0576 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2713 -2.2619 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7842 -3.2999 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9233 0.6174 0.1871 H 1 0 0 0 0 0 0 0 0 0 0 0
5.8838 -0.6524 1.0092 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6383 0.0237 -1.8291 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6927 -1.6644 -2.4270 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7290 -0.1419 2.2450 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7911 -1.8202 1.6989 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4406 -2.4407 -0.4145 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5308 -1.1594 -1.2173 H 1 0 0 0 0 0 0 0 0 0 0 0
7.0290 -0.9617 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0907 -1.3948 -2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9678 0.2698 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 0.6205 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1889 -1.6465 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9015 5.0332 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 5.7372 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2354 -3.8369 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1482 -2.3874 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 6 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 17 2 0 0 0 0
5 21 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 19 2 0 0 0 0
9 24 1 0 0 0 0
10 20 2 0 0 0 0
10 25 1 0 0 0 0
11 22 2 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
23 26 2 0 0 0 0
23 41 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
27 45 1 0 0 0 0
M CHG 2 2 -1 6 1
M ISO 8 29 2 30 2 31 2 32 2 33 2 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
[6-(5-chloropyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2,2,3,3,5,5,6,6-octadeuterio-4-methyl-4-oxidopiperazin-4-ium-1-carboxylate
4.2 InChl
InChI=1S/C17H17ClN6O4/c1-24(27)8-6-22(7-9-24)17(26)28-16-14-13(19-4-5-20-14)15(25)23(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/i6D2,7D2,8D2,9D2
4.3 InChlKey
IPTIKKTXLHVRKN-COMRDEPKSA-N
4.4 Canonical SMILES
C[N+]1(CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl)[O-]
4.5 lsomeric SMILES
[2H]C1(C([N+](C(C(N1C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl)([2H])[2H])([2H])[2H])(C)[O-])([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
