3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-2.5163 -0.4053 0.3994 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0340 0.3319 1.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3823 3.8372 -0.5709 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8895 3.3393 -1.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1930 -1.2866 1.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9219 -1.0864 -1.5442 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9435 -1.9539 -0.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5587 0.3248 0.6094 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5016 1.7420 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4425 0.4486 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7135 0.0431 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 2.5679 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2536 -0.0278 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8732 0.7941 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7673 2.2179 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8934 1.2624 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 2.0890 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7998 -0.9564 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8488 -1.9011 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7836 -0.9620 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2507 0.8547 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8752 -2.8450 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8100 -1.9058 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3627 -0.1670 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8558 -2.8473 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7814 -0.4451 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9594 -1.2473 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0184 -1.8159 -2.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2031 -1.0360 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8335 1.6148 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6651 2.7613 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1027 -1.9172 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7713 -0.2599 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 1.7462 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1570 1.0979 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9122 -3.5773 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5709 -1.9113 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2561 4.0593 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6544 -3.5828 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5852 1.2628 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6105 0.2632 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7853 -1.1339 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1282 -1.5973 -3.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9028 -1.4985 -3.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0517 -2.8911 -2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 12 1 0 0 0 0
3 38 1 0 0 0 0
4 15 2 0 0 0 0
5 24 2 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 27 2 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 15 1 0 0 0 0
10 13 2 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
14 17 2 0 0 0 0
15 16 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 32 1 0 0 0 0
20 23 2 0 0 0 0
20 33 1 0 0 0 0
21 24 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 25 2 0 0 0 0
22 36 1 0 0 0 0
23 25 1 0 0 0 0
23 37 1 0 0 0 0
25 39 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]amino]acetate
4.2 InChl
InChI=1S/C20H17NO7/c1-26-19(25)10-21-18(24)11-27-13-7-14(22)20-15(23)9-16(28-17(20)8-13)12-5-3-2-4-6-12/h2-9,22H,10-11H2,1H3,(H,21,24)
4.3 InChlKey
WUHOOPOSQVWQDU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CNC(=O)COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)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
