3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
3.7357 1.0232 -3.0375 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.9464 1.8990 0.6948 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1708 3.5142 0.4969 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8454 0.8592 -0.3130 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4234 -0.4544 1.9948 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0490 -3.0513 -1.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8609 -1.8721 0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8470 -1.2187 -0.0375 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2956 -1.5204 1.1338 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4853 1.4378 0.5412 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2413 -1.5841 -0.1431 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1908 -0.4998 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 -1.0468 -1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1587 0.4784 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5042 -1.4103 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5467 -2.2392 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7562 0.0465 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9660 -1.1241 1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9276 -2.8632 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1970 -1.1772 2.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9231 0.1444 1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1800 -1.9869 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5045 -0.0451 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4221 1.8528 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7362 1.3143 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7253 2.2356 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9512 0.4811 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8088 0.1581 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5292 -3.1478 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5801 3.2936 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5852 2.4180 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6897 1.2776 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6001 2.8077 -2.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2960 -2.6804 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3085 -1.4174 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8958 -1.4589 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6308 -0.3559 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4244 -3.3158 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6319 -1.1201 3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9186 -1.9958 2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1704 0.9390 1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5401 0.3658 2.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 -3.8029 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6924 -2.5985 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3553 -0.7107 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6396 2.5990 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6593 -2.0970 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5517 -0.6393 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2352 -0.1135 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9443 0.9071 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5361 0.8755 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9899 -2.2540 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7694 -3.5045 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3014 -3.9194 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1381 3.8101 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8622 3.7223 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0880 3.3875 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2604 2.1096 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6974 2.5938 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3990 0.5982 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2073 2.2366 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4624 0.8861 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0729 3.3261 -3.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1029 3.1081 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5491 3.1053 -2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 33 1 0 0 0 0
2 25 1 0 0 0 0
2 30 1 0 0 0 0
3 26 1 0 0 0 0
3 30 1 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 22 2 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
8 37 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
9 47 1 0 0 0 0
10 28 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 23 2 0 0 0 0
13 27 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 24 2 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
16 38 1 0 0 0 0
19 29 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 28 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
4.2 InChl
InChI=1S/C23H32N4O5S/c1-5-27-13-16(21(28)15-11-19-20(12-18(15)27)32-14-31-19)22(29)25-17(7-10-33-4)23(30)24-8-6-9-26(2)3/h11-13,17H,5-10,14H2,1-4H3,(H,24,30)(H,25,29)/t17-/m0/s1
4.3 InChlKey
BVZOAGRUKKDNTI-KRWDZBQOSA-N
4.4 Canonical SMILES
CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)N[C@@H](CCSC)C(=O)NCCCN(C)C
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
