3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 1 0 0 0 0 0999 V2000
2.7566 -0.9186 -1.8939 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7169 -0.4362 0.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 -3.8253 -1.7253 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2216 -3.7994 3.0491 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0589 -4.6740 1.3422 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7188 -0.7024 -2.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3451 3.6427 0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 1.0947 -0.9549 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4430 1.9668 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9920 1.5846 -2.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6196 -1.9684 0.4329 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1437 2.5572 -2.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6886 3.7299 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0416 3.2396 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2302 -0.6008 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8495 1.5427 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 -0.1639 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2495 0.2166 1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5240 -2.1176 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 -2.2967 1.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0051 4.0819 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8353 2.3892 2.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6269 -1.3318 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4078 3.6568 2.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 -3.0462 -1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6263 -1.4740 -1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6697 -3.7302 2.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 -3.1886 -2.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 -2.4032 -2.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8320 -0.6298 -1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8980 0.3141 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8543 0.3298 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0625 1.1855 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7252 -5.1067 3.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9013 2.5707 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3270 0.6261 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0044 3.3963 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 1.4517 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2689 2.8368 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3328 0.7335 -2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1723 2.0588 -2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4339 -2.6735 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5072 2.9177 -2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9789 2.0407 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9653 4.3434 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5560 4.3587 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8246 -0.0336 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3195 -1.6502 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9626 -2.2018 2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4480 5.0738 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3765 2.0741 3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3894 4.3132 3.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 -3.9091 -3.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2465 -2.5291 -3.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7914 0.9659 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7122 -4.4061 -2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4222 -5.0227 4.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0938 -5.7719 3.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2625 -5.5077 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9249 3.0264 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4706 -0.4516 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8728 4.4747 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4098 1.0034 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1375 3.0886 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 23 1 0 0 0 0
2 32 1 0 0 0 0
3 25 1 0 0 0 0
3 56 1 0 0 0 0
4 27 1 0 0 0 0
4 34 1 0 0 0 0
5 27 2 0 0 0 0
6 30 2 0 0 0 0
7 39 1 0 0 0 0
7 64 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
9 14 1 0 0 0 0
9 16 2 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 14 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 21 2 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
18 47 1 0 0 0 0
19 23 1 0 0 0 0
19 25 2 0 0 0 0
20 27 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
22 24 2 0 0 0 0
22 51 1 0 0 0 0
23 26 2 0 0 0 0
24 52 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
28 29 2 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 55 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 37 1 0 0 0 0
35 60 1 0 0 0 0
36 38 2 0 0 0 0
36 61 1 0 0 0 0
37 39 2 0 0 0 0
37 62 1 0 0 0 0
38 39 1 0 0 0 0
38 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate
4.2 InChl
InChI=1S/C31H25NO7/c1-38-26(35)15-22(23-14-19-5-2-4-18-6-3-13-32(28(18)19)31(23)37)27-25(34)12-11-21-29(36)24(16-39-30(21)27)17-7-9-20(33)10-8-17/h2,4-5,7-12,14,16,22,33-34H,3,6,13,15H2,1H3
4.3 InChlKey
KSWCBOFSTRPINJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CC(C1=CC2=C3C(=CC=C2)CCCN3C1=O)C4=C(C=CC5=C4OC=C(C5=O)C6=CC=C(C=C6)O)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
