3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
-0.8033 0.0503 -1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8347 1.8901 2.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7326 -4.2614 0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6313 2.0381 -0.7269 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7032 -1.9328 -0.2485 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.5604 -0.1083 0.9427 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6078 -2.4707 -0.1804 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2083 -0.8367 0.6081 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3034 -0.4373 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9356 -1.5685 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0374 -1.1263 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6945 0.4073 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7200 -2.5076 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2570 1.0450 1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6056 1.2460 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5827 -3.1141 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4650 2.0365 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4981 -0.0028 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1388 -1.1679 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8431 2.2284 -1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8064 3.3984 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2088 1.2047 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5052 -1.0556 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2059 0.1479 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5558 1.2818 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6059 0.2061 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4531 1.1050 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1095 -0.6368 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8040 1.1613 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4603 -0.5805 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3076 0.3185 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0010 2.0419 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3823 -1.2233 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5167 -1.2742 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 0.3969 2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 -2.4294 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7398 -0.7703 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8857 -0.7855 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3793 -1.9769 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2281 1.1136 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5243 0.9496 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3810 -1.8687 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1910 -3.3562 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1435 0.3039 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2172 1.8148 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8385 1.4784 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2753 -3.0958 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5081 2.8016 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7620 2.7639 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3157 1.2613 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3304 3.9695 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8171 3.9938 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7582 3.2942 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7008 2.0972 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0229 -1.9591 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0426 2.2485 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1065 1.7573 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 -1.3292 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8505 -1.2316 2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3448 0.3107 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5123 2.7977 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1134 2.3416 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4847 1.0822 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 14 2 0 0 0 0
3 16 2 0 0 0 0
4 29 1 0 0 0 0
4 32 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 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 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 25 2 0 0 0 0
22 54 1 0 0 0 0
23 24 2 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 56 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 58 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(14aR)-10-(3-methoxyphenyl)-2-(3-methylbutanoyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
4.2 InChl
InChI=1S/C25H31N3O4/c1-17(2)11-25(30)28-10-9-27-15-24(29)26-22-13-19(18-5-4-6-21(12-18)31-3)7-8-23(22)32-16-20(27)14-28/h4-8,12-13,17,20H,9-11,14-16H2,1-3H3,(H,26,29)/t20-/m1/s1
4.3 InChlKey
PMOKRAHABAUENV-HXUWFJFHSA-N
4.4 Canonical SMILES
CC(C)CC(=O)N1CCN2CC(=O)NC3=C(C=CC(=C3)C4=CC(=CC=C4)OC)OC[C@H]2C1
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
