3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-1.8851 0.6838 1.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 1.9645 -0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 -3.2946 -1.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2595 -1.3596 0.2683 N 0 0 1 0 0 0 0 0 0 0 0 0
2.7848 -0.0383 -0.0844 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1444 0.0155 0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0318 -1.7082 -0.5560 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4278 0.6549 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3421 0.1083 0.3899 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0735 0.7565 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4627 -0.1262 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5240 0.6104 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5449 1.0201 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7952 0.4524 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 -1.9788 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7279 -1.4983 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9443 0.8141 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9623 0.7340 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9413 -1.9586 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8451 -2.3355 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1740 0.5508 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6937 -0.5347 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0507 -0.4654 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8691 0.6075 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0051 1.6181 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3014 0.6278 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3464 1.6487 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6332 1.8216 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2631 0.6093 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3221 1.6602 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5229 0.3630 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6310 1.5467 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9701 -0.1870 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4181 -1.1964 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3224 -0.0246 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 0.4029 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6178 1.6971 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7486 2.0972 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1965 0.5595 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5807 -0.3100 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1195 1.2546 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4352 -3.0698 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5905 -1.7601 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6012 -1.8895 0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7404 -1.9024 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1430 -0.9921 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7610 1.8874 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2995 0.4248 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4248 -1.3915 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7028 -2.9165 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5706 -2.2217 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4844 -1.2814 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5967 2.4455 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5164 -0.2783 -1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9567 2.4940 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5242 2.7793 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9723 1.8372 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6655 1.7537 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1791 1.5184 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3015 0.5296 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0554 -0.2475 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 18 2 0 0 0 0
3 20 2 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 46 1 0 0 0 0
7 20 1 0 0 0 0
7 22 1 0 0 0 0
7 51 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
21 22 2 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(14aS)-N-cyclopentyl-7-oxo-10-propan-2-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
4.2 InChl
InChI=1S/C22H32N4O3/c1-15(2)16-7-8-20-19(11-16)24-21(27)13-25-9-10-26(12-18(25)14-29-20)22(28)23-17-5-3-4-6-17/h7-8,11,15,17-18H,3-6,9-10,12-14H2,1-2H3,(H,23,28)(H,24,27)/t18-/m0/s1
4.3 InChlKey
VBZXLSYDWQONGQ-SFHVURJKSA-N
4.4 Canonical SMILES
CC(C)C1=CC2=C(C=C1)OC[C@@H]3CN(CCN3CC(=O)N2)C(=O)NC4CCCC4
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
