3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
1.4459 -2.0498 -1.9089 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2186 -3.6565 0.5485 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3277 1.0792 -0.0814 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0698 1.7001 0.3866 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9056 1.3138 -0.7764 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1713 -1.2882 0.1503 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0244 2.0136 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8766 0.9815 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5232 1.7065 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3785 0.6966 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1518 0.4838 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5089 1.4413 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0639 -0.8696 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 1.1149 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2597 -1.4437 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 -1.8187 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6010 -0.0912 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1653 2.1376 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6536 0.1568 1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9837 -3.0651 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2362 2.1679 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4114 1.2488 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1632 -3.9597 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6400 1.9454 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8472 3.0399 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6941 1.9271 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3816 0.1974 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6953 0.7384 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0267 2.4728 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 -0.3129 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7714 0.7249 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9228 1.4771 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7479 0.4645 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0284 2.2135 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1266 -1.4651 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0045 2.8690 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8293 -0.5701 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0009 2.9248 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2203 1.4530 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0750 -4.8659 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 -4.2530 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1094 -3.4744 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 -4.5582 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 20 1 0 0 0 0
2 43 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 11 1 0 0 0 0
5 14 2 0 0 0 0
6 15 1 0 0 0 0
6 17 2 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 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 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 13 2 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
16 20 2 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
18 21 2 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(Z)-2-hydroxyprop-1-enyl]-4-(4-methylpiperazin-1-yl)-1,5-benzodiazepin-2-one
4.2 InChl
InChI=1S/C17H20N4O2/c1-12(22)11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)23/h3-6,11,22H,7-10H2,1-2H3/b12-11-
4.3 InChlKey
CVKVZGLTQPNIEY-QXMHVHEDSA-N
4.4 Canonical SMILES
CC(=CC1=C(N=C2C=CC=CC2=NC1=O)N3CCN(CC3)C)O
4.5 lsomeric SMILES
C/C(=C/C1=C(N=C2C=CC=CC2=NC1=O)N3CCN(CC3)C)/O
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
