3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
0.5806 0.7968 -1.2660 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8375 -0.2874 -0.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2954 2.6852 0.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1416 -0.9558 0.0698 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3265 -1.9307 0.7121 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.9724 -0.7593 -1.9005 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8471 1.7472 0.2156 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1244 -2.1979 0.5987 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9187 -1.5038 -0.5466 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9342 -1.7900 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3506 -1.6763 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1321 -2.3986 -0.4503 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1803 -0.3663 -1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5129 -2.1024 -1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3072 -1.0217 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5368 -1.7601 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8656 -2.4888 1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4477 -0.2768 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3687 -0.0348 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8224 0.3783 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2151 1.3189 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5060 -0.4743 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1987 2.2328 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4898 0.4397 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6739 2.5757 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1236 2.4498 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3361 1.7932 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1207 3.1816 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7281 2.4257 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2656 -3.2832 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1848 -2.2594 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5975 -0.8197 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8661 -2.5293 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7753 -2.6757 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9862 -1.1250 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2590 -3.4889 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2508 -2.1981 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7206 -2.8225 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0242 -0.7664 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7166 -2.0390 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1638 -2.2625 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 -1.9159 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4783 -0.0622 -2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9340 -2.2888 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4008 -2.0272 2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7162 -3.5731 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8655 0.2636 -0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0085 -0.1207 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3351 1.6746 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6371 -1.5258 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0736 3.2860 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3708 0.0846 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9459 3.3655 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8941 1.9819 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9863 3.4805 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8184 1.9686 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8364 2.4159 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8583 3.8324 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2340 3.7839 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8941 1.3985 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0729 2.9152 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6908 2.9461 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0093 2.2088 1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 20 2 0 0 0 0
3 27 1 0 0 0 0
3 63 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 43 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 24 2 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 27 1 0 0 0 0
24 52 1 0 0 0 0
25 28 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 29 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,5aS,8aR)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide
4.2 InChl
InChI=1S/C22H34N4O3/c1-4-25(5-2)20(28)11-8-17-14-23-22(29)21-19(24(17)3)12-13-26(21)15-16-6-9-18(27)10-7-16/h6-7,9-10,17,19,21,27H,4-5,8,11-15H2,1-3H3,(H,23,29)/t17-,19+,21-/m0/s1
4.3 InChlKey
TWMGPKGKABQRQO-DSKINZAPSA-N
4.4 Canonical SMILES
CCN(CC)C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@H](N1C)CCN2CC3=CC=C(C=C3)O
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
