3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
0.5089 -0.6418 -0.6211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4880 1.0499 -2.6865 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0500 -3.6618 0.7029 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1706 -4.4645 0.2362 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9394 2.2949 2.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3268 1.8323 0.4646 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6222 -0.2989 1.8333 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7872 -1.3437 -0.7228 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3757 0.0217 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7397 0.4602 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7763 -2.1551 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2677 1.8055 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6688 1.0847 -1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1620 -1.6130 1.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4371 -1.2689 -1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2291 2.1976 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7582 2.6709 1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0493 -1.7153 -2.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1447 -2.3280 3.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6628 3.4334 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3838 -3.5703 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6433 -0.6867 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4128 -1.3364 -2.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2053 3.9313 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1577 4.3087 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7956 -0.0685 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0167 -0.0560 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7040 0.5266 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4871 -4.9864 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1357 0.5457 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8229 1.1283 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0389 1.1379 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2054 1.7658 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 -1.8741 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9155 0.0815 2.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8006 2.3929 2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4951 -2.2467 -3.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5026 -1.7935 3.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7719 -3.3536 3.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1563 -2.3728 3.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6244 3.7186 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1260 -1.5223 -3.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5953 4.6304 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5113 5.2935 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1247 -0.5086 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7743 0.5396 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 -4.9282 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3307 -5.4022 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0283 -5.6249 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0740 0.5428 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7034 1.5777 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7321 2.7163 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 13 2 0 0 0 0
3 21 1 0 0 0 0
3 29 1 0 0 0 0
4 21 2 0 0 0 0
5 33 1 0 0 0 0
5 52 1 0 0 0 0
6 33 2 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
11 14 2 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 16 1 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
16 20 2 0 0 0 0
17 24 1 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 25 1 0 0 0 0
20 41 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
27 45 1 0 0 0 0
28 31 2 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
32 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)furan-2-yl]benzoic acid
4.2 InChl
InChI=1S/C26H19NO6/c1-13-20(26(31)32-2)21(22-23(27-13)16-5-3-4-6-17(16)24(22)28)19-12-11-18(33-19)14-7-9-15(10-8-14)25(29)30/h3-12,21,27H,1-2H3,(H,29,30)
4.3 InChlKey
QKEXVHYWWUXESV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(C2=C(N1)C3=CC=CC=C3C2=O)C4=CC=C(O4)C5=CC=C(C=C5)C(=O)O)C(=O)OC
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
