3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
7.4090 2.5975 0.2217 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4501 0.0156 -1.4171 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9455 -1.0711 -0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7033 1.9564 0.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2566 3.6355 -0.7880 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1049 -1.5265 0.0582 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3095 -2.5310 0.9084 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.0646 -1.6497 -1.8278 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8140 0.9821 0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1463 -2.7639 0.7820 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8859 -2.1781 -0.4566 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9739 -2.1938 1.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3714 -2.0952 1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1288 -3.1513 -0.1701 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0906 -1.1500 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5566 -2.9926 -1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2488 -1.6534 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5535 -2.5583 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7960 -2.9618 2.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5347 -1.0424 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2861 -0.5943 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0777 0.7115 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4555 -0.9188 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9176 -0.4030 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0386 1.6927 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4166 0.0624 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2081 1.3682 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8686 1.9244 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9415 3.2897 1.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5820 3.2862 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1940 1.4922 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6208 4.2159 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2329 2.4217 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9461 3.7835 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3214 -3.8510 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1579 -3.0045 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9528 -2.8400 2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6145 -1.1970 2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8259 -3.0923 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0058 -1.4494 1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2169 -4.2321 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3124 -3.2003 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7466 -3.7088 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 -1.5244 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6913 -2.6580 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1358 -2.9720 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0995 -2.8666 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6051 -1.0347 -2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6188 -4.0302 2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3175 -2.3983 3.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8646 -2.7702 2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0259 -0.7068 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0285 -0.5892 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 0.9777 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6286 -1.9316 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8517 2.7044 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3167 -0.2104 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8785 1.3816 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9707 2.5042 2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9385 3.7125 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6571 4.0757 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5536 3.6366 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4952 0.4569 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3977 5.2762 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2655 2.0865 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7550 4.5072 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 27 1 0 0 0 0
1 29 1 0 0 0 0
2 15 2 0 0 0 0
3 24 2 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 48 1 0 0 0 0
9 24 1 0 0 0 0
9 28 1 0 0 0 0
9 58 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 24 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
23 26 2 0 0 0 0
23 55 1 0 0 0 0
25 27 2 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 32 1 0 0 0 0
30 62 1 0 0 0 0
31 33 2 0 0 0 0
31 63 1 0 0 0 0
32 34 2 0 0 0 0
32 64 1 0 0 0 0
33 34 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,5aS,8aR)-1-methyl-6-[(4-methylsulfonylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide
4.2 InChl
InChI=1S/C25H32N4O4S/c1-28-20(10-13-23(30)27-19-6-4-3-5-7-19)16-26-25(31)24-22(28)14-15-29(24)17-18-8-11-21(12-9-18)34(2,32)33/h3-9,11-12,20,22,24H,10,13-17H2,1-2H3,(H,26,31)(H,27,30)/t20-,22+,24-/m0/s1
4.3 InChlKey
UPORGDRKNWLDEO-FJIJXJHWSA-N
4.4 Canonical SMILES
CN1[C@@H]2CCN([C@@H]2C(=O)NC[C@@H]1CCC(=O)NC3=CC=CC=C3)CC4=CC=C(C=C4)S(=O)(=O)C
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
