3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-4.9702 -4.0830 -0.6973 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8347 -0.5944 -1.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4812 1.0878 -0.4700 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2745 -3.6884 0.7971 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 2.2141 0.7777 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.5032 0.9718 0.1763 N 0 0 1 0 0 0 0 0 0 0 0 0
0.5658 1.1091 -1.8681 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7568 -1.1002 -0.1897 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5848 2.3612 0.7062 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3465 1.6427 -0.4461 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3261 1.8428 1.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7406 1.6277 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6199 2.7889 -0.3840 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5331 0.5971 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9933 2.4899 -1.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0733 2.2713 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6918 0.9692 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4073 2.7716 2.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1419 0.7642 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6563 -0.1178 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5667 0.2740 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3966 -1.4422 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8094 0.1996 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6901 -2.1056 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1078 -1.6595 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2898 -2.4493 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7027 -0.8076 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9742 -3.1177 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2902 -2.6851 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4429 -2.1320 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8195 3.4342 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 2.3989 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3009 2.5567 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8996 0.8914 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3100 1.0004 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2515 2.5925 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6565 3.8833 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7015 2.6749 -2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1384 3.1480 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5607 2.5815 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6599 2.7530 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1867 1.9497 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4144 0.7754 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1037 0.4794 -2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9910 2.2558 2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4879 2.6361 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1875 3.8415 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7233 0.4436 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6262 0.2549 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4986 -1.6886 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0228 1.2271 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7040 -1.6637 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6898 -2.6040 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2171 -2.1385 -1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8634 -0.8722 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2428 -3.9309 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9094 -2.6551 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2537 -2.2148 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2611 -3.1799 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6003 -0.5605 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1479 -2.9063 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 14 2 0 0 0 0
3 21 2 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 44 1 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
22 26 1 0 0 0 0
22 50 1 0 0 0 0
23 27 2 0 0 0 0
23 51 1 0 0 0 0
24 28 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 29 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 30 2 0 0 0 0
27 30 1 0 0 0 0
27 60 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,5aS,8aR)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
4.2 InChl
InChI=1S/C22H31ClN4O3/c1-25-18(5-6-20(28)26-9-11-30-12-10-26)14-24-22(29)21-19(25)7-8-27(21)15-16-3-2-4-17(23)13-16/h2-4,13,18-19,21H,5-12,14-15H2,1H3,(H,24,29)/t18-,19+,21-/m0/s1
4.3 InChlKey
LUXXKFFEALESFP-ZVDOUQERSA-N
4.4 Canonical SMILES
CN1[C@@H]2CCN([C@@H]2C(=O)NC[C@@H]1CCC(=O)N3CCOCC3)CC4=CC(=CC=C4)Cl
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
