3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
2.2927 2.4324 -1.7780 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8222 -4.8365 -0.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4863 -3.8395 -1.8412 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9213 1.1527 0.5743 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6203 1.5539 0.4490 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1583 1.6835 -0.1528 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6712 2.3291 -0.4399 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3373 0.5052 1.8374 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3039 -0.5241 2.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8033 -1.3967 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0281 -0.8235 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2787 0.6333 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5891 1.5578 2.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1031 -2.7646 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 -1.5924 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6248 -3.5034 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 -2.9343 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6935 1.0728 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8564 1.6969 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7381 0.2390 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1131 -5.0427 -1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9715 2.3183 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0608 0.6507 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3387 1.8963 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2940 2.7301 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1606 -0.2626 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9176 2.7693 -2.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7649 2.2989 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2746 -0.0371 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4432 -0.0289 2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7566 -1.1370 3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6830 2.1357 3.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3645 2.2652 2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9199 1.0867 3.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6958 -3.2332 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0193 -1.1608 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 -0.7235 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6764 -5.7844 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8145 -5.4366 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1751 2.9822 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4966 3.7024 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7679 0.2107 1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7730 -1.1989 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7983 -0.5273 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1674 3.2776 -3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8432 2.3801 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8525 3.2370 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4488 1.7491 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 27 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 8 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 28 1 0 0 0 0
7 24 1 0 0 0 0
7 47 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 18 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 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 17 2 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-4-[8-methyl-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/C21H20N4O2S/c1-12-7-14(3-4-17(12)22)20-16-10-19-18(26-11-27-19)9-15(16)8-13(2)25(24-20)21-23-5-6-28-21/h3-7,9-10,13H,8,11,22H2,1-2H3
4.3 InChlKey
HRMFSRUSQCPCOY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC2=CC3=C(C=C2C(=NN1C4=NC=CS4)C5=CC(=C(C=C5)N)C)OCO3
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
