3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-1.1593 1.1072 0.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6341 -2.2992 -0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2219 0.8399 -0.3089 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1813 2.9030 -0.8834 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3156 -4.2649 -1.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8446 2.3620 -1.9868 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2566 1.9321 -0.3502 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8312 -0.6521 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3972 0.6039 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1225 -1.0513 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0063 -1.5623 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5221 0.9960 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2369 1.4211 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9716 -0.2474 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2349 2.8400 -0.8044 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5189 -2.7431 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1666 2.3148 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 -1.2136 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4114 1.8711 2.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8792 -3.1783 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4260 4.2039 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4760 1.7685 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5182 0.5693 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1999 -0.4644 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9845 -0.0643 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0411 -1.8130 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6186 -1.0251 1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6751 -2.7739 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4638 -2.3799 1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8856 2.3832 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9697 -0.5953 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3260 2.9292 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9422 -3.4435 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5997 -0.3266 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0364 -1.0486 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1408 -2.0188 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2178 1.7142 3.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4679 1.6600 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2466 2.9278 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3239 4.9179 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4171 4.6126 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3304 4.1421 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0798 1.3853 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4179 0.2080 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1105 1.4925 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1101 0.9883 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4273 -2.1312 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2322 -0.7184 2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5541 -3.8289 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9572 -3.1282 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 17 2 0 0 0 0
5 20 2 0 0 0 0
6 22 2 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 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
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)propanoate
4.2 InChl
InChI=1S/C22H21NO6/c1-13-9-17-20(14(2)11-19(24)28-17)18(10-13)29-21(25)15(3)23-22(26)27-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,23,26)/t15-/m1/s1
4.3 InChlKey
QUWGXIGLUJREOP-OAHLLOKOSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=CC(=O)O2)C)C(=C1)OC(=O)[C@@H](C)NC(=O)OCC3=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
