3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
-3.8943 -1.5066 0.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7727 0.0390 -1.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3419 0.7251 -0.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8018 1.9607 -0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0098 -1.3569 2.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1159 2.6053 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8139 -2.1394 -0.1661 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5678 2.4816 -0.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4980 -2.0154 0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9663 -3.3776 -0.7206 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7028 0.4270 1.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9628 3.8434 0.4938 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0951 0.3044 0.4966 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0037 0.5521 -0.5444 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1745 -1.1767 0.8649 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6876 -0.1195 -0.1492 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7922 -1.7222 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2686 0.1929 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4475 0.1024 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6612 0.2731 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6614 -1.0326 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5105 1.3568 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8438 1.3309 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7002 -1.0801 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2684 1.4987 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4194 -0.8909 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4614 -2.2814 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7739 -0.8648 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4684 2.7475 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6302 1.5462 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3775 0.3637 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5722 -2.7867 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9312 0.9123 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3261 0.1937 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6128 -1.7427 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2785 0.3652 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3882 -1.2759 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8513 -2.8005 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1882 -2.0276 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3106 1.6914 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6072 2.3454 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8779 -0.9739 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1199 2.4933 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4782 2.2642 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0635 -0.4766 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5688 -3.2352 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4275 -2.1750 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8380 -3.5967 -0.6987 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 16 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 40 1 0 0 0 0
4 14 1 0 0 0 0
4 41 1 0 0 0 0
5 15 1 0 0 0 0
5 42 1 0 0 0 0
6 22 1 0 0 0 0
6 29 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 23 1 0 0 0 0
8 44 1 0 0 0 0
9 28 1 0 0 0 0
9 32 1 0 0 0 0
10 27 2 0 0 0 0
11 31 1 0 0 0 0
11 45 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 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 26 2 0 0 0 0
21 24 2 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
24 39 1 0 0 0 0
25 29 1 0 0 0 0
25 30 2 0 0 0 0
26 28 1 0 0 0 0
28 31 2 0 0 0 0
30 31 1 0 0 0 0
30 43 1 0 0 0 0
32 46 1 0 0 0 0
32 47 1 0 0 0 0
32 48 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,4S,5R)-3,4,5-trihydroxyoxan-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/C20H16O12/c1-28-15-7(21)2-5-11-10-6(19(27)32-17(11)15)3-9(13(24)16(10)31-18(5)26)30-20-14(25)12(23)8(22)4-29-20/h2-3,8,12,14,20-25H,4H2,1H3/t8-,12+,14-,20+/m1/s1
4.3 InChlKey
VAXNJGHUQUHOGC-ZDLAQBPYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5C(C(C(CO5)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)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
