3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
0.1194 -3.4534 0.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8107 1.4327 0.9256 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3245 2.8460 -0.8250 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2630 0.9616 -0.3174 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4888 -1.2839 -0.4055 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3300 -2.2701 0.3387 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1086 -0.3548 -0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1397 1.8552 -0.0366 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0802 -1.1820 -0.7660 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4618 -2.5893 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 -0.5000 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0592 -2.4493 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4472 -0.3080 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2891 -3.7195 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 -0.9489 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4354 1.0378 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7868 -0.2232 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8697 0.2855 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6367 1.7435 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7929 1.1260 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3242 0.4318 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0235 1.8939 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1871 -0.6577 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8453 1.6557 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5257 -0.4921 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9483 0.7732 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0540 2.1097 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6443 2.2795 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0258 -0.5872 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0388 -2.9984 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5494 -2.6024 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6243 -1.0820 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2788 0.4876 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4904 -4.2456 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5651 -4.3778 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1767 0.2014 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5378 1.5204 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6779 -0.7264 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8037 -0.3021 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4498 1.2737 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6498 2.7936 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8275 -1.6387 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2229 2.5433 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2115 -1.3317 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5631 1.6299 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6857 2.0269 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8736 3.1594 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1039 2.6038 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4912 2.9838 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7122 2.2659 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 22 1 0 0 0 0
2 27 1 0 0 0 0
3 22 2 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 12 2 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
7 36 1 0 0 0 0
8 24 1 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
16 19 2 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4S)-4-[[(6-methoxypyridin-3-yl)methylamino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
4.2 InChl
InChI=1S/C20H22N4O4/c1-26-19-6-3-13(9-22-19)8-21-10-15-11-28-12-18-23-16-7-14(20(25)27-2)4-5-17(16)24(15)18/h3-7,9,15,21H,8,10-12H2,1-2H3/t15-/m0/s1
4.3 InChlKey
HAWKJVPXMLMZJN-HNNXBMFYSA-N
4.4 Canonical SMILES
COC1=NC=C(C=C1)CNC[C@H]2COCC3=NC4=C(N23)C=CC(=C4)C(=O)OC
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
