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
3.6137 2.2469 0.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4980 -2.3918 -0.6932 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6716 0.7253 1.2875 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9529 -4.5794 -1.0762 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3821 1.0059 1.7740 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4845 -0.1869 -1.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6709 0.3241 -1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5977 2.0281 -0.3043 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9992 1.9855 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1546 0.9468 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4581 -0.3600 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 -0.0922 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7622 1.1737 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5879 3.3213 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7126 1.5734 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 -1.1109 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8493 -0.8984 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4873 1.4134 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 0.3872 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0981 -2.0217 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4782 -1.8165 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2888 -3.2196 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6293 -3.4706 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2953 -3.1014 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4006 1.7550 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6826 -2.8880 1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 1.5442 0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0369 1.9534 -0.4074 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5761 3.1195 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4901 0.6336 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2109 0.7581 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6952 1.3389 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3853 -0.9724 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0470 -0.9207 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6541 3.2333 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4624 4.0990 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0648 3.6809 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7785 1.3901 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2749 0.6723 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6144 2.3572 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2483 2.4059 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0083 -1.0715 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4246 -1.4818 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3358 -4.1038 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8187 -3.8972 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4251 -3.4520 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1523 2.7222 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1442 1.7810 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2592 -3.8175 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 -2.5713 2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2322 -2.1237 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0875 2.4032 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4461 1.9909 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6700 3.0969 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2728 4.0762 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2013 3.0904 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8208 -1.0294 -1.7700 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 23 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 23 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 27 1 0 0 0 0
8 28 1 0 0 0 0
8 52 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 1 0 0 0 0
20 22 2 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
28 29 1 0 0 0 0
28 30 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
(2S)-2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
4.2 InChl
InChI=1S/C22H27NO7/c1-5-6-13-9-18(25)29-20-14-7-8-22(3,4)30-15(14)10-16(19(13)20)28-11-17(24)23-12(2)21(26)27/h9-10,12H,5-8,11H2,1-4H3,(H,23,24)(H,26,27)/t12-/m0/s1
4.3 InChlKey
LAZOUVLTXAEPOD-LBPRGKRZSA-N
4.4 Canonical SMILES
CCCC1=CC(=O)OC2=C3CCC(OC3=CC(=C12)OCC(=O)N[C@@H](C)C(=O)O)(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
