3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
-2.6239 -2.0401 1.3059 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0093 4.9356 0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9582 3.6506 2.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8150 -0.7811 -0.9416 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5832 -1.3649 -0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1469 -0.8167 -0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9846 -1.3027 0.6362 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4230 -3.0596 0.6349 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9956 0.0053 -2.1874 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7815 0.8997 -2.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2960 1.6231 -1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2802 0.8797 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4004 -0.5964 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2811 -0.9306 -3.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4183 3.0130 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7252 1.5007 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0333 3.6044 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5867 2.8705 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7205 -1.2379 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8846 -1.1294 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8922 -0.5250 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5801 4.9573 1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7687 -2.5444 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1267 -1.1256 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1821 -2.4355 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0032 -3.1450 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3182 -1.9598 1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3740 -0.3428 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9164 -2.6024 2.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8605 0.6696 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0575 1.6178 -3.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0486 0.3146 -2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4477 -1.6203 -3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1749 -1.5349 -3.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4486 -0.3600 -4.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8571 3.6101 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1530 0.9390 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8665 0.4868 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1421 5.3919 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4722 5.5935 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8635 -3.1132 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0321 -4.1659 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9521 -0.2316 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9897 -0.8368 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1552 0.6659 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2936 -2.5712 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4427 -4.0101 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7247 -3.6802 2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5141 -2.1737 3.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0015 -2.4567 2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 27 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 20 2 0 0 0 0
7 27 2 0 0 0 0
8 25 1 0 0 0 0
8 46 1 0 0 0 0
8 47 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 19 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 26 2 0 0 0 0
23 41 1 0 0 0 0
24 25 2 0 0 0 0
24 28 1 0 0 0 0
25 26 1 0 0 0 0
26 42 1 0 0 0 0
27 29 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-4-[(8R)-8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]aniline
4.2 InChl
InChI=1S/C21H21N5O2S/c1-11-6-14(4-5-17(11)22)20-16-9-19-18(27-10-28-19)8-15(16)7-12(2)26(25-20)21-24-23-13(3)29-21/h4-6,8-9,12H,7,10,22H2,1-3H3/t12-/m1/s1
4.3 InChlKey
DBDUGNPURSLMPS-GFCCVEGCSA-N
4.4 Canonical SMILES
CC1CC2=CC3=C(C=C2C(=NN1C4=NN=C(S4)C)C5=CC(=C(C=C5)N)C)OCO3
4.5 lsomeric SMILES
C[C@@H]1CC2=CC3=C(C=C2C(=NN1C4=NN=C(S4)C)C5=CC(=C(C=C5)N)C)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
