3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
2.4754 -2.8078 -1.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1246 2.7620 0.7004 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5060 0.6087 -0.3734 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9085 -3.3110 1.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8514 2.6966 -1.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6333 -1.8224 1.2286 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 0.1448 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3981 0.4284 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 -1.2523 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1093 -0.6460 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1795 -1.7333 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2777 -1.9917 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0658 1.5808 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4797 -0.6192 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 -1.5370 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4529 1.6329 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1534 0.5418 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4686 0.0287 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1339 -0.4429 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1980 -0.6794 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3763 -2.3040 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0295 1.1674 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4763 -0.2620 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3079 1.5877 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0295 0.8745 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6055 2.8194 2.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1475 -0.5359 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1607 3.0713 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5987 0.1854 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3858 0.8716 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2121 -3.0074 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5252 2.4233 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9515 -1.4962 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6063 0.1214 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1831 -2.3212 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4774 1.7325 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0456 -0.8114 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0249 1.1477 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1252 3.7716 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3112 2.0051 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7727 2.7701 2.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2174 -0.3097 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8092 -0.7301 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0429 -1.4132 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4359 3.9727 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9005 2.3031 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1783 3.3353 0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 17 1 0 0 0 0
3 27 1 0 0 0 0
4 21 2 0 0 0 0
5 24 1 0 0 0 0
5 28 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 12 2 3 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-6-methoxy-1H-quinolin-2-one
4.2 InChl
InChI=1S/C22H19NO5/c1-26-16-4-5-18-13(9-16)7-15(22(25)23-18)8-14-6-12-10-19(27-2)20(28-3)11-17(12)21(14)24/h4-5,7-11H,6H2,1-3H3,(H,23,25)
4.3 InChlKey
BIUOILNKRHBXSX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)NC(=O)C(=C2)C=C3CC4=CC(=C(C=C4C3=O)OC)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
