3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
-2.2430 -1.3272 -0.0679 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6624 0.5789 1.1722 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2403 -0.2508 -0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2656 -2.1997 -1.9619 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1601 -0.4556 1.8143 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 -1.0867 1.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3913 1.7699 -0.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4296 3.2616 0.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4564 1.8766 -0.8825 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5899 0.1047 -0.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 -3.1679 1.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4678 3.8513 -0.7581 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3571 -2.5783 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8997 -0.3210 -0.4857 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5271 -1.7686 -0.8217 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9649 0.2464 0.5820 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0267 -1.8763 -1.1321 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5105 0.0594 0.1526 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5953 -3.3279 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4639 1.0898 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8976 0.7805 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6640 0.2788 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0299 -0.0969 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0124 2.1284 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3446 2.4381 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9049 0.9116 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9154 -1.4447 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8893 2.9611 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2635 0.4047 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6031 -1.9907 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3245 2.6741 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3915 -0.4063 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0385 -2.2774 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2725 -1.7544 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2940 0.8426 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8851 0.0719 -2.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8022 0.2667 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8054 -2.4269 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1840 1.2989 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7876 -1.3404 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3374 0.6069 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7796 -3.9088 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5182 -3.3821 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1208 -3.8037 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0304 -1.6238 -2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7886 -1.3488 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9684 4.0137 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9594 -3.3300 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8392 0.0170 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2510 0.7150 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8204 1.7757 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1627 4.1575 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0898 -3.4745 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1487 0.6539 -2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9064 -0.9600 -2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8724 0.5168 -2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 15 1 0 0 0 0
4 45 1 0 0 0 0
5 16 1 0 0 0 0
5 46 1 0 0 0 0
6 22 1 0 0 0 0
6 30 1 0 0 0 0
7 29 1 0 0 0 0
7 31 1 0 0 0 0
8 25 1 0 0 0 0
8 52 1 0 0 0 0
9 26 2 0 0 0 0
10 32 1 0 0 0 0
10 36 1 0 0 0 0
11 30 2 0 0 0 0
12 31 2 0 0 0 0
13 34 1 0 0 0 0
13 53 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 25 2 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
23 27 1 0 0 0 0
23 29 2 0 0 0 0
24 28 2 0 0 0 0
24 31 1 0 0 0 0
25 28 1 0 0 0 0
26 35 1 0 0 0 0
27 30 1 0 0 0 0
27 33 2 0 0 0 0
28 47 1 0 0 0 0
29 32 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 48 1 0 0 0 0
35 49 1 0 0 0 0
35 50 1 0 0 0 0
35 51 1 0 0 0 0
36 54 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R,5S,6S)-2-[(6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
4.2 InChl
InChI=1S/C23H20O13/c1-6-14(27)20(33-7(2)24)15(28)23(32-6)36-17-11(26)5-9-13-12-8(22(30)35-19(13)17)4-10(25)16(31-3)18(12)34-21(9)29/h4-6,14-15,20,23,25-28H,1-3H3/t6-,14-,15+,20+,23+/m0/s1
4.3 InChlKey
ULZKIGKDWCAPHH-JRMIEDOPSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)OC(=O)C)O
4.5 lsomeric SMILES
-
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
