3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
-0.7534 0.9707 -0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2994 -2.6633 -0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1006 -2.2905 0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2516 -0.0154 -0.8757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 2.6899 0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6127 2.0390 -0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5676 -3.9328 0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1764 1.8331 0.4961 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2340 -0.6320 1.1593 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6373 -4.0574 -0.9009 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2617 -0.6516 1.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4485 4.8239 0.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3865 1.6538 -2.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9021 -0.8962 -1.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9009 -1.3808 0.1237 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3594 -1.4100 -0.3317 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1396 -0.2916 -0.6194 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9785 -0.0136 -0.2356 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0803 1.0373 -0.8995 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2836 -0.3381 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5993 2.4520 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8392 -1.5868 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0405 -2.8282 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0823 0.8083 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1661 -1.6812 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4041 0.7125 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9434 -0.5288 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1562 -3.5915 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3117 -0.3552 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9608 -4.3932 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5770 -0.3139 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0895 3.9261 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8311 2.3634 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 4.0341 2.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1656 2.5225 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1638 -0.8207 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2817 3.7283 -2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5485 -0.9219 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8785 -1.2263 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4311 -1.7502 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 -0.4810 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0842 0.2368 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0399 0.8746 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9176 3.1760 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5986 2.5749 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6035 -2.6442 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9791 -3.9996 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0060 -5.4337 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4851 -4.3633 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7399 0.6966 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4214 -0.5846 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5180 -1.0328 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0619 3.9093 2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4426 5.0235 2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7442 3.2785 3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8221 3.3928 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5415 1.8773 2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1554 2.8688 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1926 3.6840 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6722 4.0768 -2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6028 4.4326 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6104 -1.7826 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2655 -1.0595 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7971 -0.0002 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 28 1 0 0 0 0
4 18 1 0 0 0 0
4 29 1 0 0 0 0
5 21 1 0 0 0 0
5 32 1 0 0 0 0
6 24 1 0 0 0 0
6 33 1 0 0 0 0
7 23 2 0 0 0 0
8 26 1 0 0 0 0
8 35 1 0 0 0 0
9 27 1 0 0 0 0
9 36 1 0 0 0 0
10 28 2 0 0 0 0
11 29 2 0 0 0 0
12 32 2 0 0 0 0
13 33 2 0 0 0 0
14 36 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 24 2 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 34 1 0 0 0 0
33 37 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
36 38 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R,4aS,10bS)-3,4,8,10-tetraacetyloxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl]methyl acetate
4.2 InChl
InChI=1S/C24H26O14/c1-9(25)32-8-16-19(34-11(3)27)22(36-13(5)29)23-21(37-16)17-14(24(30)38-23)7-15(33-10(2)26)18(31-6)20(17)35-12(4)28/h7,16,19,21-23H,8H2,1-6H3/t16-,19-,21+,22+,23+/m1/s1
4.3 InChlKey
NCBOXCFFSWALMZ-XTNBEGJDSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C2C(O1)C3=C(C(=C(C=C3C(=O)O2)OC(=O)C)OC)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]2[C@@H](O1)C3=C(C(=C(C=C3C(=O)O2)OC(=O)C)OC)OC(=O)C)OC(=O)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
