3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
5.7435 -0.8875 0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9187 -0.9949 -2.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4528 1.5478 -2.2061 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4650 3.9555 0.4732 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0627 0.1641 -2.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8578 1.7256 1.6227 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 -0.9089 1.3227 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9039 0.0988 0.1248 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8999 2.4011 -1.2089 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6346 1.0339 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 0.9548 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7955 -1.7747 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1363 2.2994 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2767 -1.9673 1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3455 1.7989 2.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6648 2.3112 1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8597 0.4109 0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8819 1.5969 -1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8950 -2.6390 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5528 -0.2435 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8940 0.2835 -1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0839 -0.3053 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0892 -1.3317 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6228 -2.0730 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0662 -0.7203 1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1429 2.9773 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2010 2.8933 -1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3267 2.2375 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 0.6191 3.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0406 -3.8524 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9690 -1.3616 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4008 0.7307 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5156 -2.6620 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9107 -4.4530 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 -3.8652 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5056 -3.0386 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5904 -1.5397 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9661 2.7164 3.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4331 1.8974 3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1605 2.8001 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2850 0.4033 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5430 0.2210 -2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1562 -1.5014 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8374 -1.7959 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3584 0.1474 2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0058 -0.2962 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3090 2.6920 -2.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2305 3.9785 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2016 2.4670 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2898 2.6541 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 0.5994 3.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1731 -0.3338 3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1783 0.6830 4.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2018 0.6557 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 -4.3232 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5597 1.5738 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9152 -0.9459 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0498 -2.4544 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4955 -2.2081 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0170 -5.3888 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2112 -4.3491 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 31 1 0 0 0 0
2 22 1 0 0 0 0
2 31 1 0 0 0 0
3 18 2 0 0 0 0
4 26 2 0 0 0 0
5 32 2 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 46 1 0 0 0 0
8 23 1 0 0 0 0
8 32 1 0 0 0 0
8 54 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 56 1 0 0 0 0
10 11 1 0 0 0 0
10 17 2 0 0 0 0
11 18 1 0 0 0 0
11 21 2 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 25 2 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
13 26 1 0 0 0 0
14 23 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 29 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
19 24 1 0 0 0 0
19 30 2 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 33 2 0 0 0 0
25 45 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 32 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 34 1 0 0 0 0
30 55 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
33 35 1 0 0 0 0
33 59 1 0 0 0 0
34 35 2 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-ethyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
4.2 InChl
InChI=1S/C26H26N4O5/c1-2-30-14-19(25(32)18-11-22-23(12-21(18)30)35-15-34-22)26(33)28-10-8-24(31)27-9-7-16-13-29-20-6-4-3-5-17(16)20/h3-6,11-14,29H,2,7-10,15H2,1H3,(H,27,31)(H,28,33)
4.3 InChlKey
TWTFZKQFGYSJFV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)NCCC(=O)NCCC4=CNC5=CC=CC=C54
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
