3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-0.2529 3.2033 0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0421 2.8389 0.8570 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8021 -1.1752 -2.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7580 0.3383 -0.5879 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1388 1.4987 -0.5450 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9846 0.3818 -1.0519 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1379 0.8418 0.9020 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6868 -1.7506 0.9929 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5680 -0.5150 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5301 1.6418 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3430 0.1510 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 2.3491 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9290 -0.3200 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0865 2.0305 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2619 1.0859 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5315 1.7957 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2194 0.2089 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7545 0.8882 0.2815 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4344 -0.4777 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0239 1.6206 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7729 -0.6988 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6353 -1.2886 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3133 -0.5377 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0689 0.0448 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9247 -1.6359 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8978 -2.6648 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2868 -1.1742 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1813 -0.6232 1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0436 -2.2288 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8330 -3.2885 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5366 -2.5405 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7316 -1.4733 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3659 -0.7302 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3572 1.5179 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4008 2.2952 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4794 0.2579 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4712 -0.4876 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1403 3.2917 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5275 2.5937 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9477 -0.2277 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8882 -1.3984 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0461 0.2535 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3840 0.6969 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3959 2.1859 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7045 2.6710 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3256 1.2895 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1995 0.0646 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5998 0.0466 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4785 0.8127 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9032 1.3082 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7118 0.9452 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4533 -2.0713 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3893 -3.2672 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8461 -0.6119 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7119 -0.2568 2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4650 -3.1341 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0261 -4.3520 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2790 -3.0178 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 20 2 0 0 0 0
3 21 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
6 49 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
7 50 1 0 0 0 0
8 28 2 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 26 2 0 0 0 0
23 27 2 0 0 0 0
24 28 1 0 0 0 0
24 51 1 0 0 0 0
25 29 2 0 0 0 0
25 52 1 0 0 0 0
26 30 1 0 0 0 0
26 53 1 0 0 0 0
27 31 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
30 31 2 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-[3-oxo-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
4.2 InChl
InChI=1S/C23H27N5O3/c29-21(28-15-13-27(14-16-28)12-9-17-7-10-24-11-8-17)6-5-20-23(31)25-19-4-2-1-3-18(19)22(30)26-20/h1-4,7-8,10-11,20H,5-6,9,12-16H2,(H,25,31)(H,26,30)/t20-/m0/s1
4.3 InChlKey
XRJAGLGHLXFIEV-FQEVSTJZSA-N
4.4 Canonical SMILES
C1CN(CCN1CCC2=CC=NC=C2)C(=O)CC[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
