3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-0.2591 0.8768 0.8546 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3944 1.9539 -1.1612 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0381 -3.4206 -0.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 -1.2508 0.3198 N 0 0 1 0 0 0 0 0 0 0 0 0
4.2975 -0.0020 -0.5525 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4821 -1.7921 -0.0681 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6588 0.1076 -0.6519 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9118 0.2121 0.1369 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9867 0.5467 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1516 -1.7399 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2990 -1.4074 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5649 0.7990 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7469 -1.7313 1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4465 0.7706 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2559 -2.3412 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5782 0.6503 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1329 -0.5615 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9283 0.7583 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3991 1.7645 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5230 -0.5847 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3340 0.5304 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4816 1.4218 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7709 1.7069 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7570 0.4554 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7386 0.4295 1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2464 -0.3917 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6393 1.2308 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6181 -0.4631 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0111 1.1593 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5006 0.3123 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1899 0.6760 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7226 0.1271 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0564 1.6325 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1271 -2.8302 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 -1.3089 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2309 -1.6785 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2207 -2.0083 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7005 1.8255 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1266 0.2201 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3285 -1.0207 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0628 -2.5692 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0710 -2.4410 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6935 -0.8832 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6219 -0.0076 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8115 1.5046 -1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9592 2.6970 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9657 -1.5270 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7854 2.1905 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4212 1.9280 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3473 2.6114 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4281 -0.3577 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8106 -0.0415 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1856 0.9418 2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5962 -0.9895 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3073 1.8818 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9994 -1.1170 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6993 1.7579 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5687 0.2568 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 13 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 15 1 0 0 0 0
6 17 1 0 0 0 0
6 42 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 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
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 23 2 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 30 2 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
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(14aS)-7-oxo-10-phenyl-N-propyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
4.2 InChl
InChI=1S/C23H28N4O3/c1-2-10-24-23(29)27-12-11-26-15-22(28)25-20-13-18(17-6-4-3-5-7-17)8-9-21(20)30-16-19(26)14-27/h3-9,13,19H,2,10-12,14-16H2,1H3,(H,24,29)(H,25,28)/t19-/m0/s1
4.3 InChlKey
JJVAKUPIRYDDQB-IBGZPJMESA-N
4.4 Canonical SMILES
CCCNC(=O)N1CCN2CC(=O)NC3=C(C=CC(=C3)C4=CC=CC=C4)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
