3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
-1.4503 3.6878 0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4006 1.2617 -0.9668 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1911 2.6836 -0.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0032 -0.8281 -1.7832 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3920 -3.0014 -0.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7660 -1.8358 -2.3336 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9758 1.5038 0.6621 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2621 2.1198 -0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4667 0.0972 -1.1602 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0226 0.5852 0.2165 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4647 2.8752 0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9052 0.5281 0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3128 3.1251 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7375 0.7336 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0992 1.2798 1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0749 2.5131 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1022 1.4093 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5151 1.9784 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5854 0.8951 0.0383 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9788 0.1493 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5919 0.1900 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9866 1.4722 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1770 -0.9480 1.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4033 -0.8662 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0340 -1.1402 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9885 -2.0044 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0212 -1.6365 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9749 -0.8247 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6016 -1.9634 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0843 -3.0327 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0087 -1.4382 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0899 -3.6204 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0597 -2.8236 1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3206 2.3437 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2770 -1.3848 -2.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5417 -4.0836 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1250 3.0571 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2596 3.5982 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2750 -0.4951 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5384 0.6142 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6664 3.0683 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9111 4.1321 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0557 0.0238 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0533 0.5285 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7497 1.1179 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7383 2.1707 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9434 0.7876 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9522 0.7982 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6451 2.5850 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6533 2.6636 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4782 0.2480 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8652 0.4394 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7048 -0.9943 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9227 1.0076 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0965 -2.8230 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3604 -3.6832 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7761 -0.8356 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1270 -4.6998 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8555 -3.2773 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5171 2.5947 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2604 2.0890 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8887 3.2182 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0840 -2.4491 -2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3328 -0.8509 -3.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8832 -1.2777 -3.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2011 -4.8183 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5878 -4.5880 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0348 -3.7642 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 21 1 0 0 0 0
2 34 1 0 0 0 0
3 22 2 0 0 0 0
4 24 1 0 0 0 0
4 35 1 0 0 0 0
5 29 1 0 0 0 0
5 36 1 0 0 0 0
6 25 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 19 1 0 0 0 0
9 25 1 0 0 0 0
9 52 1 0 0 0 0
10 22 1 0 0 0 0
10 28 1 0 0 0 0
10 54 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 20 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 51 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
23 26 2 0 0 0 0
23 53 1 0 0 0 0
24 29 2 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 30 2 0 0 0 0
28 31 2 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
31 33 1 0 0 0 0
31 57 1 0 0 0 0
32 33 2 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-oxo-3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
4.2 InChl
InChI=1S/C26H32N4O6/c1-34-21-10-8-17(23(35-2)24(21)36-3)16-29-12-14-30(15-13-29)22(31)11-9-20-26(33)27-19-7-5-4-6-18(19)25(32)28-20/h4-8,10,20H,9,11-16H2,1-3H3,(H,27,33)(H,28,32)
4.3 InChlKey
CMUAWCUZFRTBSL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C=C1)CN2CCN(CC2)C(=O)CCC3C(=O)NC4=CC=CC=C4C(=O)N3)OC)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
