3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-4.9838 0.5436 -0.7498 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9497 -3.4479 -0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7006 -2.1771 -1.3669 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1120 1.9818 1.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2828 1.3808 1.7614 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1812 1.3900 -0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5425 -1.6211 -0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6509 1.2285 -0.1284 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 -1.1991 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7549 -2.3289 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3598 -0.2512 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0705 0.0208 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 0.0543 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1055 -1.2000 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8183 1.1132 -0.1615 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3952 0.5894 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9688 -1.2816 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7824 -2.2298 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7703 0.0372 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3880 2.3130 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8297 -2.5057 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9997 1.2343 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3084 -1.9600 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1649 1.4980 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1726 0.1026 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4439 3.4118 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 -2.9835 1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 2.4474 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8221 1.3337 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0757 2.5055 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8155 -2.9628 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8153 -2.9305 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1689 1.6432 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1549 1.9915 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 2.8396 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2310 -3.2722 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7548 -2.4784 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0673 -1.3845 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2560 -2.9249 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7972 -0.7848 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6633 3.8341 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3773 3.0362 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0876 4.2267 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7457 -2.2761 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6195 -3.9512 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1814 -3.1035 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1205 3.3811 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8694 0.5281 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5651 3.4758 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5647 -2.6224 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3657 2.2158 2.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4585 2.3221 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 48 1 0 0 0 0
2 18 2 0 0 0 0
3 23 1 0 0 0 0
3 50 1 0 0 0 0
4 24 1 0 0 0 0
4 51 1 0 0 0 0
5 24 2 0 0 0 0
6 29 1 0 0 0 0
6 52 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 12 2 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 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 16 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
15 20 1 0 0 0 0
15 24 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
19 22 2 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 27 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 28 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
25 29 2 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[12-ethyl-2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
4.2 InChl
InChI=1S/C22H22N2O6/c1-3-12-13-7-11(26)5-6-17(13)23-19-14(12)9-24-18(19)8-16(15(10-25)20(24)27)22(30,4-2)21(28)29/h5-8,25-26,30H,3-4,9-10H2,1-2H3,(H,28,29)
4.3 InChlKey
IRKZFHZUIBLGKU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C2CN3C(=CC(=C(C3=O)CO)C(CC)(C(=O)O)O)C2=NC4=C1C=C(C=C4)O
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
