3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-3.7561 1.2374 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7367 -0.7177 0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9897 -1.3325 -0.2116 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7634 0.9244 1.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3079 -0.5031 -2.2680 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6037 -2.7745 0.1836 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6272 2.1601 0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1468 -2.9939 0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3780 2.3794 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5629 3.1556 0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9672 0.1050 -0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6683 -3.7698 0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7445 -0.7146 0.1057 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9699 0.7786 0.3457 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7458 -0.9420 -1.0303 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6231 1.4937 0.5215 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4619 -0.1484 -0.7949 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7879 3.0080 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 -0.6126 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4005 -0.3561 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8302 -0.2583 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6003 0.7850 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8019 -1.6102 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5808 -1.7572 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7929 0.6585 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6305 -1.3995 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4290 0.9958 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2292 2.1288 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0016 -2.7433 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8117 1.1427 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0238 -1.2730 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6089 -0.0018 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6106 2.9554 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3816 -1.1865 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5370 1.2086 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5396 -2.0145 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1317 1.1593 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8564 -0.1978 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4086 3.2915 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8103 3.4913 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2414 3.4102 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8163 -2.2767 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2561 0.5732 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6716 -0.7160 -2.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4136 1.5487 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6567 -2.1569 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1138 -2.8878 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3559 -0.7866 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3002 2.3348 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6682 3.0787 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0629 3.9405 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 23 1 0 0 0 0
6 29 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 24 1 0 0 0 0
8 47 1 0 0 0 0
9 30 1 0 0 0 0
9 33 1 0 0 0 0
10 28 2 0 0 0 0
11 32 1 0 0 0 0
11 48 1 0 0 0 0
12 29 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 26 1 0 0 0 0
21 27 2 0 0 0 0
22 25 2 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
25 45 1 0 0 0 0
26 29 1 0 0 0 0
26 31 2 0 0 0 0
27 30 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 46 1 0 0 0 0
33 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,14-dihydroxy-7-methoxy-13-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
4.2 InChl
InChI=1S/C21H18O12/c1-5-12(23)14(25)15(26)21(30-5)31-9-4-7-10-11-6(19(27)32-17(10)13(9)24)3-8(22)16(29-2)18(11)33-20(7)28/h3-5,12,14-15,21-26H,1-2H3/t5-,12-,14+,15+,21-/m0/s1
4.3 InChlKey
IAYGIELPGJHKME-UKZWKHHHSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)O)O)O)O
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
