3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
0.5196 2.6231 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8875 0.1643 0.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0696 -1.5061 -0.4219 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7388 -0.9842 -0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5025 -1.2074 -0.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3436 -2.4038 -2.5100 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3344 -2.6216 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3323 1.8612 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3238 0.3623 -0.9889 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1023 -0.1948 -0.9823 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0399 0.7392 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 2.0731 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8398 2.1210 -2.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7492 2.4458 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3195 0.3391 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5292 2.9462 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1886 1.2030 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7819 2.5130 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 -0.6475 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4944 0.7178 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1640 -2.5212 -1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9832 -1.4727 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8661 -0.5366 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4449 -0.7609 1.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1703 -3.8327 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4844 -1.2837 2.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7029 -0.3465 2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6757 0.2105 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8954 -0.1799 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4848 -0.2376 -2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8963 3.1896 -3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2105 1.8448 -2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4394 1.5721 -3.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7603 3.5072 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4619 1.9155 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1072 2.4013 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2297 3.9752 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4330 3.2115 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1613 1.3911 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8395 -0.9022 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9642 -3.8355 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3607 -4.6406 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8032 -4.0013 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 -0.6143 2.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1216 -2.2745 2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9567 -1.3752 3.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0762 -0.4161 3.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4499 -0.5308 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1647 1.0895 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2232 0.5357 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 10 1 0 0 0 0
3 21 1 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
5 19 2 0 0 0 0
6 21 2 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
20 23 2 0 0 0 0
20 39 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m0/s1
4.3 InChlKey
XGPBRZDOJDLKOT-NXIDYTHLSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)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
