3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-1.9464 3.7431 0.0488 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0304 -3.4915 0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7684 2.5357 -0.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0496 0.3591 -0.0902 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7079 1.7035 -0.2602 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 -0.1904 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6533 -1.1595 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0080 -0.5978 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3687 1.2361 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9601 -0.0240 0.2823 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7682 -0.8717 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4999 -0.3195 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3356 -1.9556 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9862 -2.5158 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4353 2.1132 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3220 -2.9124 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5018 -0.7171 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 -0.7504 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8676 -0.4410 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7665 -0.4742 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2940 1.3520 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8338 1.7358 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1240 1.9318 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8026 -1.1595 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7515 -2.4300 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2946 3.3001 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2596 0.0328 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0106 0.0356 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5709 -3.9709 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0240 -0.8090 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8434 -0.8676 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4195 -0.3277 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2431 -0.3824 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0068 1.3722 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7089 2.1327 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8785 1.5507 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8671 -1.0318 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5016 -2.1325 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6852 -1.1997 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3120 -2.0888 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2368 -2.0629 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8172 -3.5235 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4732 4.0597 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8513 2.6285 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2621 1.0633 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4589 -4.3638 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 26 1 0 0 0 0
2 14 1 0 0 0 0
2 46 1 0 0 0 0
3 22 2 0 0 0 0
4 8 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 21 1 0 0 0 0
5 44 1 0 0 0 0
5 45 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
7 14 2 0 0 0 0
8 13 1 0 0 0 0
9 15 2 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
10 24 1 0 0 0 0
10 27 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
15 22 1 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
23 26 2 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
4.2 InChl
InChI=1S/C21H20N2O2S/c1-11-9-16(24)17(14-5-3-13(4-6-14)12(2)10-22)18-15-7-8-26-20(15)21(25)23-19(11)18/h3-9,12,24H,10,22H2,1-2H3,(H,23,25)/t12-/m0/s1
4.3 InChlKey
OETLNMOJNONWOY-LBPRGKRZSA-N
4.4 Canonical SMILES
CC1=CC(=C(C2=C1NC(=O)C3=C2C=CS3)C4=CC=C(C=C4)C(C)CN)O
4.5 lsomeric SMILES
CC1=CC(=C(C2=C1NC(=O)C3=C2C=CS3)C4=CC=C(C=C4)[C@@H](C)CN)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
