3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-0.9450 1.8089 -1.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4351 -1.7092 2.8287 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9675 0.3412 -0.4610 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1430 0.3631 1.4540 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4696 0.2361 -0.6252 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2030 0.1796 1.8093 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6221 2.2298 -1.2331 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2638 -0.2736 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7097 0.2939 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3893 0.4041 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8444 0.9679 1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8901 -0.3109 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7358 0.6723 -1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8720 -1.1313 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5127 1.1862 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 -1.7497 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3217 1.1208 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 -1.8971 -1.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6475 -1.0763 1.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8013 -3.1092 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2442 2.1564 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0751 -3.2423 -1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6191 -3.8509 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3740 3.2001 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5421 3.1904 -1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4781 -0.1654 -1.8450 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2500 -1.3486 -0.5497 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7801 0.8198 1.2305 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5980 -0.7432 1.3288 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.5094 1.4440 -0.3186 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.3340 -0.1089 -0.1999 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8704 2.0422 1.5367 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6541 0.8687 2.8336 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1660 -0.4662 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 -1.2859 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8794 0.8736 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 -1.4446 -2.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6105 0.4561 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2371 -3.6052 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8735 2.1548 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9371 -3.8087 -2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9062 -4.8976 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0913 3.9962 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5826 3.9806 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 19 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 36 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 38 1 0 0 0 0
7 15 1 0 0 0 0
7 25 2 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 17 2 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
M ISO 8 26 2 27 2 28 2 29 2 30 2 31 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
11-[2-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
4.2 InChl
InChI=1S/C18H19N5O2/c24-16(12-22-10-8-19-9-11-22)23-15-6-2-1-4-13(15)18(25)21-14-5-3-7-20-17(14)23/h1-7,19H,8-12H2,(H,21,25)/i8D2,9D2,10D2,11D2
4.3 InChlKey
FSKGDOFJFMYNIG-JNJBWJDISA-N
4.4 Canonical SMILES
C1CN(CCN1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4)([2H])[2H])[2H]
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
