3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-7.0563 -0.2650 1.9003 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.1641 1.6272 -1.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8457 -2.4785 -0.5331 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1287 1.0285 -0.8208 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9881 -1.1053 -0.3024 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2437 -0.8403 0.2356 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0498 1.5380 -1.1028 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4430 -0.2650 0.5875 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9089 -0.7423 -0.3053 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4470 0.1676 0.1570 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0221 0.1187 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2831 -2.1243 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1124 -2.0115 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7298 1.1515 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3544 -1.3841 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2952 -0.2831 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1769 1.0246 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2595 0.0635 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4578 -0.6549 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2581 1.9091 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6552 0.5071 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5002 0.2532 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4061 1.5306 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8754 -0.3964 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6942 1.6311 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9847 -0.2737 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0130 0.5015 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4312 1.1342 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0593 -0.2950 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2313 -2.6250 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9071 -2.7550 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0578 -1.6232 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5662 -3.0063 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4345 -1.5620 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2128 2.3526 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5591 -1.6670 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2037 2.9186 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4313 -1.0379 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6598 0.9570 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2154 2.2474 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8487 -1.1899 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9164 -0.8783 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8002 0.1730 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6710 1.2355 2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6018 2.2332 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8317 2.2968 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 18 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 34 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 35 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
15 16 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
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 23 2 0 0 0 0
20 37 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea
4.2 InChl
InChI=1S/C17H21BrN4O3/c1-9(2)19-17(25)20-11-5-6-22-14(8-11)15(23)21-13-4-3-10(18)7-12(13)16(22)24/h3-4,7,9,11,14H,5-6,8H2,1-2H3,(H,21,23)(H2,19,20,25)/t11-,14-/m0/s1
4.3 InChlKey
HFEPAMKHSNYMOA-FZMZJTMJSA-N
4.4 Canonical SMILES
CC(C)NC(=O)N[C@H]1CCN2[C@@H](C1)C(=O)NC3=C(C2=O)C=C(C=C3)Br
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
