3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
5.4432 -0.9391 -1.1348 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9317 -2.4931 -0.4489 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1997 -3.2066 -0.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8199 -0.6615 1.8425 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0348 2.6709 -1.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1623 2.4671 -0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1714 0.4676 -0.1558 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2392 0.9750 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6930 2.2691 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2345 2.3672 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8406 1.8885 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0689 0.1829 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4880 0.4205 -1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9939 0.2978 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1711 -0.8688 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 0.5391 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6861 -0.3917 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 -1.5334 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1738 -1.8158 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3390 -0.2081 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6245 -1.1222 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0502 -1.0202 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3456 -2.3479 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1299 1.0106 1.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 -0.2997 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3994 -0.1967 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5892 0.6871 0.0123 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4204 -0.4785 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3141 -0.6775 -2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0276 2.0175 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2705 3.0878 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3305 2.3858 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6474 1.7554 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5349 3.4028 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4650 2.5331 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9299 2.0056 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6841 0.2063 -2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1171 -0.2457 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6016 1.4501 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3416 -2.7125 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4568 -2.0194 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1057 -0.5284 2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5771 0.7198 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9288 -0.8190 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3323 1.9249 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7925 0.9810 2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8875 1.1180 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7732 0.7659 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7327 0.8006 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1169 -1.4087 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4766 -0.3183 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2820 -0.8807 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9276 -1.5299 -2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6666 0.2030 -2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3387 3.5284 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 23 2 0 0 0 0
4 26 2 0 0 0 0
5 30 1 0 0 0 0
5 55 1 0 0 0 0
6 30 2 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 49 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]butanoic acid
4.2 InChl
InChI=1S/C23H25NO6/c1-3-17(22(26)27)24-21(25)9-8-13-12(2)15-10-16-14-6-4-5-7-18(14)29-20(16)11-19(15)30-23(13)28/h10-11,17H,3-9H2,1-2H3,(H,24,25)(H,26,27)/t17-/m1/s1
4.3 InChlKey
WVCRJIXAIPQALC-QGZVFWFLSA-N
4.4 Canonical SMILES
CC[C@H](C(=O)O)NC(=O)CCC1=C(C2=CC3=C(C=C2OC1=O)OC4=C3CCCC4)C
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
