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
-0.2731 -0.0953 1.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2806 -1.8648 -1.8934 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2573 4.0798 -0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7533 0.3603 -1.9285 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9320 1.9650 0.2427 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.8849 0.2210 -0.9140 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4129 2.2019 0.3241 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5571 -1.1930 0.4722 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 0.7629 -0.4966 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5708 0.3838 -1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2275 1.7701 0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3171 1.3461 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1417 -0.4563 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9483 2.5234 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6417 -0.9193 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2778 2.9633 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0451 -0.1890 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8109 0.8767 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9900 -1.0142 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6337 -1.4404 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1757 0.6172 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7557 -0.6310 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9821 -1.6630 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0833 -0.5189 -1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1788 -1.5990 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1601 -0.8438 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3345 -0.6315 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4706 -1.6634 1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7869 -0.1303 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8873 -1.7623 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1411 -0.3353 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2415 -1.9673 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8684 -1.2538 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1396 0.1006 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6083 1.0239 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6704 1.1803 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2791 -0.5240 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5529 2.7045 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 1.0213 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2338 1.1186 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5460 2.1728 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 -0.8805 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7107 -1.2574 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7113 1.9245 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3648 3.4489 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1568 2.7278 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0286 -2.2531 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7897 1.4429 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3724 -2.6592 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9705 -0.0564 -2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3472 -1.9940 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2194 -0.2604 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6712 -2.1095 2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2494 0.5700 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4499 -2.3183 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8090 -2.6776 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9224 -1.4610 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4625 0.7390 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7419 0.3792 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3114 -0.9360 -2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 31 1 0 0 0 0
4 34 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 46 1 0 0 0 0
8 27 2 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 23 2 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
25 28 2 0 0 0 0
25 51 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
30 55 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(14aR)-10-(3-methoxyphenyl)-2-(pyridine-4-carbonyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
4.2 InChl
InChI=1S/C26H26N4O4/c1-33-22-4-2-3-19(13-22)20-5-6-24-23(14-20)28-25(31)16-29-11-12-30(15-21(29)17-34-24)26(32)18-7-9-27-10-8-18/h2-10,13-14,21H,11-12,15-17H2,1H3,(H,28,31)/t21-/m1/s1
4.3 InChlKey
ISIYZESVVCNYNR-OAQYLSRUSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)C2=CC3=C(C=C2)OC[C@H]4CN(CCN4CC(=O)N3)C(=O)C5=CC=NC=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
