3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-1.9672 1.1824 -2.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7847 0.1459 1.3306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7502 0.9161 -0.6039 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6665 1.8346 -0.1828 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2775 -1.5417 -0.4644 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4354 -0.8243 0.1044 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6610 -0.1460 0.6069 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5832 0.8610 -0.1100 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7835 1.0809 1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5533 1.1670 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6388 0.6711 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1122 -0.5843 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8822 -2.8604 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7354 -3.5375 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0829 -3.7636 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3052 -4.0713 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1117 -4.2210 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9703 1.5186 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9153 0.9728 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3817 0.1922 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9353 2.5195 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1906 0.7776 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2480 2.1913 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8868 1.8574 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5565 0.8537 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7026 -0.5144 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0946 1.6452 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3616 3.2511 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9103 -0.7267 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6063 0.3532 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2493 -1.2004 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1648 0.5083 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7905 2.1411 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5653 2.2181 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6679 0.5506 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8084 -0.3969 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3853 1.2377 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9048 -2.8834 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4227 2.8173 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9309 -2.8760 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4343 -4.3804 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6821 -4.6400 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7675 -3.2665 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3610 -3.3613 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2407 -5.0207 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3922 -5.2516 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9841 -3.5890 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8199 -1.7496 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 3.5658 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0026 2.9591 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5651 0.5375 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1676 -1.3631 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6456 2.4792 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4061 3.3487 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2263 3.5252 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0496 3.9828 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2496 -1.7552 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1975 -1.1800 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5607 -1.8269 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4605 -1.6185 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 30 1 0 0 0 0
2 31 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
4 39 1 0 0 0 0
5 12 2 0 0 0 0
5 13 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
6 48 1 0 0 0 0
7 20 1 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 51 1 0 0 0 0
26 29 2 0 0 0 0
26 52 1 0 0 0 0
27 30 2 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
29 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-3-cyclopentyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-(4-methoxy-2-methylphenyl)methanone
4.2 InChl
InChI=1S/C24H29N5O2/c1-16-14-18(31-2)9-10-19(16)22(30)29-13-11-24(15-29)23(26-17-6-3-4-7-17)27-21-20(28-24)8-5-12-25-21/h5,8-10,12,14,17,28H,3-4,6-7,11,13,15H2,1-2H3,(H,25,26,27)/t24-/m0/s1
4.3 InChlKey
PJRYDYUIQBUGFC-DEOSSOPVSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)OC)C(=O)N2CC[C@]3(C2)C(=NC4CCCC4)NC5=C(N3)C=CC=N5
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
