3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-0.3042 1.7473 -1.8337 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8929 0.1975 -0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7761 0.6782 -1.3282 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4987 -1.3265 -0.4667 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3142 -1.1510 0.2241 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2376 -0.1717 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3897 0.8425 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5371 0.0783 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7787 0.9683 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7071 -0.2850 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5197 -1.0639 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4053 0.7150 -1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9090 -0.9352 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6074 -0.7458 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6727 1.6306 -1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0732 -0.4317 0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4875 0.8233 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3485 -0.1834 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3394 1.9884 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8582 -1.0134 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6336 0.4377 1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0675 -0.0235 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0585 2.1482 1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9225 1.1423 2.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2210 -0.7219 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9962 0.7294 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8145 -2.5154 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7898 0.1495 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2522 -3.7080 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2707 1.7564 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0484 -1.8589 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4363 -1.6615 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4500 -1.7673 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2910 -0.6909 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0974 2.3981 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6798 2.7874 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4253 -1.6918 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0248 0.8972 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7727 -0.7672 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9488 3.0576 2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4877 1.2705 3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8389 -1.1728 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4392 1.4084 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3685 -2.5157 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9029 -2.6099 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8508 0.3768 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4849 -4.6406 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6630 -3.7586 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1653 -3.6215 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
4 27 1 0 0 0 0
5 10 2 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
11 13 2 0 0 0 0
11 31 1 0 0 0 0
12 15 2 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 36 1 0 0 0 0
20 25 1 0 0 0 0
20 37 1 0 0 0 0
21 26 2 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 28 2 0 0 0 0
25 42 1 0 0 0 0
26 28 1 0 0 0 0
26 43 1 0 0 0 0
27 29 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 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
4. 国际命名与标识
4.1 IUPAC Name
3-(2-ethoxyphenoxy)-7-phenylmethoxychromen-4-one
4.2 InChl
InChI=1S/C24H20O5/c1-2-26-20-10-6-7-11-21(20)29-23-16-28-22-14-18(12-13-19(22)24(23)25)27-15-17-8-4-3-5-9-17/h3-14,16H,2,15H2,1H3
4.3 InChlKey
SSCRDNHMEQIKNY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=CC=C1OC2=COC3=C(C2=O)C=CC(=C3)OCC4=CC=CC=C4
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
