3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
4.3934 -1.8926 0.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1871 -0.0945 -0.8523 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7795 0.5103 -1.5749 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2358 0.8742 0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3664 1.0319 0.9735 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4058 -0.6604 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7238 0.3236 0.4371 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2983 -1.5210 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 1.7960 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8625 -0.3211 1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6135 -0.8635 2.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2488 2.6731 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 -2.1750 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5460 -1.9817 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7539 2.4813 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1793 2.7392 1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9550 2.0873 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 1.8540 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8943 -0.0830 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0052 0.6904 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9153 -1.4636 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1274 0.0650 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 -1.3096 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0483 -2.0775 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3693 -1.8957 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4148 -1.1225 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3979 0.3354 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6429 0.1400 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0897 1.9932 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8022 2.0868 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9363 0.5599 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4502 -0.1314 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3467 -1.1614 2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5587 0.0566 3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5928 -1.1991 2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0679 -1.6470 3.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5831 2.4634 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4876 3.7268 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1519 -1.8651 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1053 -3.2666 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9089 -1.8862 -2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4430 -1.5080 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4999 -1.7102 -2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6843 -3.0643 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1198 1.8109 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8089 3.4437 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1919 3.2077 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4170 1.9092 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0074 2.5292 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9175 2.0571 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0430 1.7610 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0490 -2.0682 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0440 -3.1533 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4034 -2.9659 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3161 -1.5527 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
21 24 2 0 0 0 0
21 52 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 53 1 0 0 0 0
25 26 2 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(E)-3-methyl-5-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]pent-2-enoxy]chromen-2-one
4.2 InChl
InChI=1S/C22H28O5/c1-15(6-10-19-21(2,3)27-22(4,5)26-19)12-13-24-17-9-7-16-8-11-20(23)25-18(16)14-17/h7-9,11-12,14,19H,6,10,13H2,1-5H3/b15-12+/t19-/m1/s1
4.3 InChlKey
AECCGECAEDOGOS-LBKOFNPBSA-N
4.4 Canonical SMILES
CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC3C(OC(O3)(C)C)(C)C
4.5 lsomeric SMILES
C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@@H]3C(OC(O3)(C)C)(C)C
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
