3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-0.3381 1.8151 -0.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4325 -1.0562 -0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7875 1.3761 0.8702 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6560 -1.1661 1.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5267 0.6709 -0.1279 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0131 -1.5783 -0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5449 -0.4971 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1940 0.5644 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 0.3783 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1273 -0.8706 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9574 -0.2767 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0493 -1.7483 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4798 1.0885 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3877 -1.9310 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6546 2.0064 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2971 0.0738 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7541 0.6539 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6585 0.4419 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8259 0.1371 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6922 -0.4071 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6446 -0.2939 -1.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8119 -0.5989 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7211 -0.8143 -1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8974 0.3701 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6854 1.6617 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0725 1.2159 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5094 -2.5856 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 -2.9041 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9502 3.0269 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 0.6085 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0075 0.7312 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8415 0.8504 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9003 0.3020 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5765 -0.4584 -2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6502 -1.0042 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9674 -0.1444 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2984 -0.2776 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4894 -1.3866 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7402 1.4682 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6099 2.1968 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2844 2.3277 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 11 2 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 20 2 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 20 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-(4-oxo-3-phenoxychromen-7-yl)oxyacetate
4.2 InChl
InChI=1S/C19H16O6/c1-2-22-18(20)12-23-14-8-9-15-16(10-14)24-11-17(19(15)21)25-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
4.3 InChlKey
LCIOWKFVLJFHIS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)COC1=CC2=C(C=C1)C(=O)C(=CO2)OC3=CC=CC=C3
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
