3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
1.1236 -2.7493 -1.8137 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0936 -3.1169 0.6128 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8695 1.4108 2.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8702 -2.0395 0.2695 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9512 -0.6775 1.1213 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6940 -0.9807 0.0963 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0185 0.7577 0.5776 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3148 -0.2501 -0.5646 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0682 1.3598 -0.0790 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3974 0.9252 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7658 0.1460 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9025 2.1256 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1316 2.4816 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2184 -1.6947 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9305 -2.5416 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3915 -2.8125 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3093 -1.5967 0.0657 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7570 -1.9682 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3357 0.6405 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4818 0.3909 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3668 1.1382 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5130 1.0432 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2775 2.4988 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4124 2.3921 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2884 3.1172 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2089 0.5132 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6272 -0.0881 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1173 1.6441 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8100 -0.0016 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4205 1.6975 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 0.4007 -2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4758 -0.6659 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9903 2.6786 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3958 3.3774 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8617 -1.9039 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5302 -2.3594 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6140 -1.9016 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 -3.6420 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 -3.1866 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2355 -1.0813 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2889 -0.9946 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6582 -1.2995 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4005 0.4953 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4262 3.0998 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2111 2.8733 -1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2067 4.1686 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 18 2 0 0 0 0
3 19 2 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 37 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
5 41 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
19 21 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 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
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
4.2 InChl
InChI=1S/C19H21N3O3/c23-17(20-10-13-8-11-5-6-12(13)7-11)9-16-19(25)21-15-4-2-1-3-14(15)18(24)22-16/h1-6,11-13,16H,7-10H2,(H,20,23)(H,21,25)(H,22,24)/t11?,12?,13?,16-/m0/s1
4.3 InChlKey
SCIKMOZXUNDISF-NPQGJGQUSA-N
4.4 Canonical SMILES
C1C2CC(C1C=C2)CNC(=O)C[C@H]3C(=O)NC4=CC=CC=C4C(=O)N3
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
