3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
4.1941 -2.0486 -1.9210 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2701 2.8212 -0.4527 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7871 3.8966 0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 2.9641 -1.8965 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 2.3453 0.1222 N 0 0 1 0 0 0 0 0 0 0 0 0
0.2986 -0.7722 0.4461 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9410 0.8414 -0.2578 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3280 -1.4178 -0.2175 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7797 -3.7318 -0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6226 0.3548 0.3179 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6331 1.1435 1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0358 1.3607 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6280 1.9917 1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 -0.0820 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2473 0.3286 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0040 1.3791 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1053 0.1552 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5610 2.3404 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6213 1.5567 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0774 -2.0895 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3869 -2.4415 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2164 1.3722 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8494 -3.1235 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3196 0.3527 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8601 1.2487 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4655 -4.4487 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 -4.6980 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0664 -0.7905 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6068 0.1054 1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7102 -0.9141 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6383 0.5029 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5085 1.8013 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5695 0.8633 -1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8119 1.9276 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5303 2.8958 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4648 1.4059 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2590 -0.5832 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2342 -0.5522 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3798 1.8967 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8396 0.9123 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9564 -0.4978 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5708 -0.2825 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5453 2.7197 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8984 3.2061 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9824 2.0381 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6365 1.5241 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2533 -1.7825 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8814 -2.8994 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8260 0.4406 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7991 2.0313 1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1760 -5.2567 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2104 -5.7127 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1084 0.0094 2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2951 -1.7993 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
2 22 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
6 37 1 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
8 47 1 0 0 0 0
9 21 1 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 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
20 21 2 0 0 0 0
20 23 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 48 1 0 0 0 0
24 28 1 0 0 0 0
24 49 1 0 0 0 0
25 29 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1'-(3-chlorophenyl)sulfonyl-N-cyclopentylspiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-3-imine
4.2 InChl
InChI=1S/C21H24ClN5O2S/c22-15-5-3-8-17(13-15)30(28,29)27-12-10-21(14-27)20(24-16-6-1-2-7-16)25-19-18(26-21)9-4-11-23-19/h3-5,8-9,11,13,16,26H,1-2,6-7,10,12,14H2,(H,23,24,25)/t21-/m0/s1
4.3 InChlKey
SPZISTBJUPIAQN-NRFANRHFSA-N
4.4 Canonical SMILES
C1CCC(C1)N=C2[C@@]3(CCN(C3)S(=O)(=O)C4=CC(=CC=C4)Cl)NC5=C(N2)N=CC=C5
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
