3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
3.3308 -1.2571 -1.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4708 1.2611 1.7972 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2560 2.2622 0.6452 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3766 -0.8698 -2.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2325 0.7674 -1.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0993 -0.9777 -1.3080 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7730 -3.3364 2.2116 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2295 -1.3953 3.2953 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0617 0.6435 0.1645 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0604 0.0864 1.0483 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4428 0.2672 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2991 0.9090 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0030 1.6814 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4846 1.4080 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7195 -1.3758 1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6952 0.5651 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1288 1.1880 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5755 -0.7401 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7833 -0.3880 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1752 -0.4956 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3744 1.0882 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9810 1.0014 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5894 2.7961 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6690 -1.6028 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9320 -1.1512 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0554 -0.2225 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0883 0.1510 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6562 -1.9951 2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6464 1.2539 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9870 0.5984 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1125 -2.0544 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3669 -1.6897 -3.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1250 1.6231 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0096 0.6560 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5189 1.5401 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1073 2.7636 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7063 -1.4467 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7329 -1.9878 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2254 0.5888 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0220 -1.0089 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1233 1.6049 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1577 3.4539 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0680 2.7631 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6336 3.2864 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5273 -2.6144 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0802 0.5031 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3178 1.9060 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6041 -1.9120 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8375 -1.8547 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8188 -3.1057 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2058 2.3525 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3701 -3.7459 2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7943 -2.1268 -3.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0940 -2.5244 -2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4976 -1.1001 -3.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0666 1.6422 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7549 2.6535 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3542 1.2290 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 17 2 0 0 0 0
3 22 1 0 0 0 0
3 51 1 0 0 0 0
4 26 1 0 0 0 0
4 32 1 0 0 0 0
5 30 1 0 0 0 0
5 33 1 0 0 0 0
6 20 2 0 0 0 0
7 28 1 0 0 0 0
7 52 1 0 0 0 0
8 28 2 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
11 19 2 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
15 28 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
18 24 2 0 0 0 0
19 26 1 0 0 0 0
19 40 1 0 0 0 0
21 29 2 0 0 0 0
21 41 1 0 0 0 0
22 27 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 31 1 0 0 0 0
26 30 2 0 0 0 0
27 46 1 0 0 0 0
29 30 1 0 0 0 0
29 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-(3,4-dimethoxyphenyl)-3-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
4.2 InChl
InChI=1S/C24H25NO8/c1-12-7-17(26)23-13(2)15(24(30)33-20(23)8-12)10-21(27)25-16(11-22(28)29)14-5-6-18(31-3)19(9-14)32-4/h5-9,16,26H,10-11H2,1-4H3,(H,25,27)(H,28,29)/t16-/m1/s1
4.3 InChlKey
NAGFCXNSVNTQHY-MRXNPFEDSA-N
4.4 Canonical SMILES
CC1=CC(=C2C(=C(C(=O)OC2=C1)CC(=O)N[C@H](CC(=O)O)C3=CC(=C(C=C3)OC)OC)C)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
