3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 1 0 0 0 0 0999 V2000
-0.0931 -3.1941 1.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1313 -1.3384 -0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2861 -1.5203 -2.3164 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2401 -3.1084 -3.5263 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1511 -2.8144 1.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6596 -1.6778 1.4567 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1039 1.0851 0.8732 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1890 4.9547 0.7750 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 -1.0854 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7493 -2.4997 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4431 -0.1043 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6914 -2.7389 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1314 -0.2858 1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3818 -0.4680 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2926 0.8928 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3105 -2.0410 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6902 -0.9251 1.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9878 -0.2625 0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5156 -0.9287 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5709 1.1347 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8835 -1.1502 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2865 1.8135 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5161 -0.0174 -1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4014 1.3319 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3216 2.0954 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3568 1.4606 1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5255 -1.7099 -1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8595 3.3879 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8915 2.7457 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6584 3.7258 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0622 -2.1354 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5044 -2.5687 -2.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8221 -2.7460 -1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6246 4.3742 -1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3637 -2.2554 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1700 5.6412 -1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 5.8779 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3684 -2.9458 2.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3108 -2.6983 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 -3.1889 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 -2.7333 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2367 -3.7248 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2354 -0.1404 2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4205 0.4476 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7750 1.9742 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5891 -1.3615 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3174 -0.2142 2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0315 -0.1394 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6193 -1.9777 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1986 2.8647 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3924 -0.3682 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1905 2.0223 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7072 1.8426 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5922 0.7381 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5075 2.9751 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5560 -3.3685 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 4.1602 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0676 -2.8845 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8086 -1.2580 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2671 -2.0228 -3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9985 6.4156 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3903 6.8496 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1408 -3.3757 3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0562 -3.6160 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8339 -1.9665 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 21 1 0 0 0 0
2 31 1 0 0 0 0
3 27 1 0 0 0 0
3 60 1 0 0 0 0
4 32 2 0 0 0 0
5 35 1 0 0 0 0
5 38 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 45 1 0 0 0 0
8 30 1 0 0 0 0
8 37 2 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 22 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
19 23 1 0 0 0 0
19 49 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 27 2 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
23 24 2 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 28 1 0 0 0 0
25 53 1 0 0 0 0
26 29 2 0 0 0 0
26 54 1 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
28 34 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
31 33 2 0 0 0 0
31 35 1 0 0 0 0
32 33 1 0 0 0 0
33 56 1 0 0 0 0
34 36 2 0 0 0 0
34 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
36 37 1 0 0 0 0
36 61 1 0 0 0 0
37 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-6-(methoxymethyl)-2-[3-oxo-1-quinolin-6-yl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyran-4-one
4.2 InChl
InChI=1S/C30H27N3O5/c1-37-17-20-14-27(34)29(36)30(38-20)23(18-8-9-24-19(13-18)5-4-11-31-24)15-28(35)33-12-10-22-21-6-2-3-7-25(21)32-26(22)16-33/h2-9,11,13-14,23,32,36H,10,12,15-17H2,1H3
4.3 InChlKey
AWBMTBOTITZXEF-UHFFFAOYSA-N
4.4 Canonical SMILES
COCC1=CC(=O)C(=C(O1)C(CC(=O)N2CCC3=C(C2)NC4=CC=CC=C34)C5=CC6=C(C=C5)N=CC=C6)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
