3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 0 0 0 0 0 0999 V2000
2.8090 -2.4752 1.4106 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2121 4.9379 0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9197 3.7283 1.8757 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1581 -0.8778 -0.6738 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9100 -1.4181 -0.5500 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4711 -1.4448 -0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2093 -3.0320 0.3767 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6871 1.5560 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3129 0.7834 -2.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0141 0.8566 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4830 -0.0582 -1.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0939 -0.6251 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7831 2.9523 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5530 1.5296 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2107 3.5941 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4358 2.9034 0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 -1.2513 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5869 -0.5514 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1978 -1.5221 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 5.0154 1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5423 -2.5370 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8419 -1.1375 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9471 -2.4232 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7973 -3.1231 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0569 -0.3648 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4763 -2.8240 1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2025 -2.1915 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5524 0.1525 -2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6719 1.4638 -3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8353 -0.7091 -2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3102 0.6166 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 3.5159 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0582 1.0038 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5216 0.4402 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3969 5.6376 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1380 5.4929 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6620 -3.0990 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8653 -4.1249 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6064 -0.8926 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7135 -0.2092 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8004 0.6251 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2652 -3.9655 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0597 -2.5508 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8340 -3.4529 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2775 -2.2434 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 26 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 12 2 0 0 0 0
6 19 2 0 0 0 0
6 27 1 0 0 0 0
7 23 1 0 0 0 0
7 42 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 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 12 1 0 0 0 0
10 14 2 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 17 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 18 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 34 1 0 0 0 0
20 35 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 23 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 27 2 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-4-[7-(1,3-thiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]aniline
4.2 InChl
InChI=1S/C20H18N4O2S/c1-12-8-14(2-3-16(12)21)19-15-10-18-17(25-11-26-18)9-13(15)4-6-24(23-19)20-22-5-7-27-20/h2-3,5,7-10H,4,6,11,21H2,1H3
4.3 InChlKey
FBOBFNBQTZFXPX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)C2=NN(CCC3=CC4=C(C=C32)OCO4)C5=NC=CS5)N
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
