3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
2.9134 0.1374 -0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6015 -3.0241 -0.9578 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9917 -4.0063 1.9887 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8887 -2.2021 2.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0823 4.1605 1.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2425 -3.5729 -0.8737 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8200 -1.4368 -1.5908 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8907 -1.2529 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2539 -1.6153 -1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 -1.9207 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3845 -1.0725 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6742 0.1905 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5835 -2.6617 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1155 0.5347 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1708 -1.4424 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4220 -3.1423 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 -1.5066 1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2078 -3.5096 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8124 -0.1956 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5965 1.8480 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5962 1.1613 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5533 0.5539 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4956 -1.9735 -1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9332 -2.4388 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3974 2.4954 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3546 1.8880 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2765 2.8587 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8077 2.8836 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 2.0530 -1.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2616 4.1242 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2936 3.2936 -2.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5046 4.3291 -1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9152 4.4623 1.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9675 -1.4599 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4933 -1.8997 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4812 -2.6588 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6537 -0.9864 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7249 -0.7723 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4563 -0.5293 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7451 -4.4587 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7574 0.1311 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4724 0.8908 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8287 -0.1933 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4077 -1.1126 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2917 -1.6676 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1187 3.2474 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4634 2.1005 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6192 2.7450 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6822 1.2558 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4248 4.9310 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4833 3.4533 -3.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8262 -3.6465 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8580 5.2951 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9205 5.5413 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 4.2385 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9356 3.9696 2.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 52 1 0 0 0 0
4 17 2 0 0 0 0
5 27 1 0 0 0 0
5 33 1 0 0 0 0
6 24 2 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
12 21 2 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 28 2 0 0 0 0
20 29 1 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
22 26 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
29 31 2 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 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide
4.2 InChl
InChI=1S/C26H23NO6/c1-31-19-9-7-17(8-10-19)11-12-27-25(30)16-32-20-13-21(28)26-22(29)15-23(33-24(26)14-20)18-5-3-2-4-6-18/h2-10,13-15,28H,11-12,16H2,1H3,(H,27,30)
4.3 InChlKey
LYMJVIMOLVYVFB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CCNC(=O)COC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=CC=C4)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
