3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-2.4449 -2.9660 0.1155 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6807 1.6800 -0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7537 0.3234 0.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2833 3.8503 -0.7608 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3060 0.7745 1.7303 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6646 -2.3778 -0.8302 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5810 -1.5460 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1605 -0.3958 -0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8170 -3.3692 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5456 -2.4840 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4950 -1.0160 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1105 -0.6379 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1878 -1.6212 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7713 -4.8083 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5035 -3.3800 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7196 0.7109 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4474 1.1066 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9017 -1.2561 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5362 0.0918 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1229 2.5480 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0493 3.4564 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4159 3.0379 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2510 2.9186 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8273 4.9466 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7785 -0.2258 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5631 -0.2132 0.2057 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1471 0.1179 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1171 1.0763 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1518 1.0849 -1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3856 -1.4268 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5873 -2.8001 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0539 -2.5863 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8033 -0.4096 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1984 -0.8182 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2254 -5.4641 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7762 -5.2181 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2357 -4.8530 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5456 -3.7076 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4867 -2.3942 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9790 -4.0534 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2039 -2.0391 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3738 3.9951 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4414 2.4945 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0278 2.6189 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3319 5.3942 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7755 5.2215 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 5.4146 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7145 -1.3185 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6944 0.1868 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6494 -0.1396 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9142 -0.9120 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5205 1.9314 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1390 1.2397 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1497 0.9544 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7962 0.2915 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5445 2.0413 -2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2140 -3.1533 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 22 2 0 0 0 0
5 27 2 0 0 0 0
6 30 1 0 0 0 0
6 57 1 0 0 0 0
7 30 2 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 51 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 18 2 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 24 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 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
26 50 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoic acid
4.2 InChl
InChI=1S/C22H27NO7/c1-6-14(20(25)26)23-17(24)10-28-16-9-15-13(7-8-22(4,5)30-15)19-18(16)11(2)12(3)21(27)29-19/h9,14H,6-8,10H2,1-5H3,(H,23,24)(H,25,26)/t14-/m1/s1
4.3 InChlKey
HCJRVQNWVVWFGR-CQSZACIVSA-N
4.4 Canonical SMILES
CC[C@H](C(=O)O)NC(=O)COC1=C2C(=C(C(=O)OC2=C3CCC(OC3=C1)(C)C)C)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
