3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-3.6631 3.0103 -0.2087 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9004 3.4246 1.3811 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0159 -4.0099 1.2284 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7310 -2.4213 0.1172 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5172 -1.8672 0.0798 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8641 1.6193 -0.1907 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5852 -2.3978 -1.0860 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4822 -1.1100 -1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5679 0.1045 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5352 0.3607 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6234 -0.5736 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2882 -3.6117 -1.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 0.9783 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5852 1.4686 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6834 2.0668 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6766 2.3039 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9997 0.0015 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0423 -3.2551 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1596 3.8679 0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2302 1.1836 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0383 -0.6495 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1010 -3.1789 2.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 1.7218 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3245 -0.1113 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5636 1.0744 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6204 -2.4927 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2794 -1.0950 -2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5397 -1.0724 -2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4334 -4.5486 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9490 -3.6285 -2.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2519 -3.5966 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4678 0.8071 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1906 1.6670 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8982 3.9065 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 4.8775 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4440 1.6993 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8745 -1.5690 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0167 -2.1420 2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 -3.5992 2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 -3.7572 3.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6914 2.6434 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1318 -0.6238 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6240 1.1489 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0385 2.4778 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 11 2 0 0 0 0
6 25 1 0 0 0 0
6 43 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 17 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(8R)-5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
4.2 InChl
InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1
4.3 InChlKey
JACAAXNEHGBPOQ-LLVKDONJSA-N
4.4 Canonical SMILES
CC1CC2=CC3=C(C=C2C(=NN1C(=O)C)C4=CC=C(C=C4)N)OCO3
4.5 lsomeric SMILES
C[C@@H]1CC2=CC3=C(C=C2C(=NN1C(=O)C)C4=CC=C(C=C4)N)OCO3
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
