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
-0.5532 0.2323 0.9156 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0791 1.2590 0.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0463 3.0646 1.2701 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1149 -0.8725 -1.9961 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2347 2.4100 -0.1664 N 0 0 1 0 0 0 0 0 0 0 0 0
3.7410 1.1887 0.4486 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1387 2.1561 -0.5565 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0401 -1.8530 0.6206 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4172 0.9600 -0.4106 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4872 0.4319 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4825 3.1338 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 2.6412 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 0.0644 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 3.0357 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0224 0.6291 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0879 2.8034 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 0.0695 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1409 -0.8350 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6874 0.9696 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4939 -1.0719 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0113 0.6471 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1830 -1.5319 -0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2117 -1.5282 1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5850 -0.5082 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8340 -1.3557 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2958 -2.9222 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3244 -2.9185 1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9670 -0.8262 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3665 -3.6155 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5548 -0.4418 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7453 -1.5239 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1652 -1.6666 -3.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8844 -0.7627 -1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5771 -1.4626 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8070 0.8302 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1516 0.5338 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6570 -0.6323 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3530 4.2076 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7752 3.0129 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5433 3.1260 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3839 2.9149 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4672 0.2448 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 -0.9903 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0595 2.6396 -1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2037 4.1242 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5168 2.5154 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9026 -1.7619 1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5864 1.3439 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1793 -0.9958 2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2397 -2.2751 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3343 -3.5310 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3792 -3.4584 2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4542 -4.6981 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0069 0.0828 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3790 -1.8389 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0991 -0.9802 -4.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1205 -2.1945 -3.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3054 -2.3416 -3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3618 -0.4795 -2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6162 -1.7382 -0.7044 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 22 1 0 0 0 0
4 32 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 19 1 0 0 0 0
7 46 1 0 0 0 0
8 31 1 0 0 0 0
8 34 2 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 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 23 2 0 0 0 0
19 21 1 0 0 0 0
20 25 2 0 0 0 0
20 47 1 0 0 0 0
21 24 2 0 0 0 0
21 48 1 0 0 0 0
22 26 2 0 0 0 0
23 27 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
25 50 1 0 0 0 0
26 29 1 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 53 1 0 0 0 0
30 33 2 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 34 1 0 0 0 0
33 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
(14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
4.2 InChl
InChI=1S/C26H26N4O4/c1-33-23-7-3-2-6-21(23)26(32)30-12-11-29-16-25(31)28-22-13-18(19-5-4-10-27-14-19)8-9-24(22)34-17-20(29)15-30/h2-10,13-14,20H,11-12,15-17H2,1H3,(H,28,31)/t20-/m0/s1
4.3 InChlKey
BKQJCQRBUCBESN-FQEVSTJZSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C(=O)N2CCN3CC(=O)NC4=C(C=CC(=C4)C5=CN=CC=C5)OC[C@@H]3C2
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
