3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 85 0 1 0 0 0 0 0999 V2000
-6.2281 2.6534 1.4304 P 0 0 0 0 0 0 0 0 0 0 0 0
2.3536 -0.6708 -0.9413 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0698 2.4176 -2.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5713 0.9743 0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1525 1.6116 0.5557 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8217 1.5454 -3.2543 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8118 -2.0206 -1.5433 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9528 3.0521 2.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0415 -0.1550 -1.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 -5.0632 1.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2504 -5.5052 0.5663 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9139 0.9131 -1.6928 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8195 0.2460 2.5626 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9930 1.0941 1.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7365 2.6593 2.0166 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3966 3.3707 -0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2049 3.2621 2.3448 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3289 0.6098 -0.6492 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4132 0.1064 -1.8751 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2307 -0.4790 -0.0815 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4177 -0.9966 -1.5098 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4813 -1.7926 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7416 -2.0536 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9545 1.8745 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 1.4037 -2.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -0.3802 -0.2683 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6317 -0.4415 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7248 -0.6253 -1.2557 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9539 1.2463 -0.1304 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0726 -0.1655 -0.6945 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7838 1.3120 0.8489 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0486 -2.7895 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3676 -3.3082 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3969 -4.0000 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7765 -4.2525 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7044 2.7177 1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6679 -0.3519 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7245 -0.0154 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0318 2.9315 1.1022 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8534 0.5005 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7968 0.1640 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2410 -6.0128 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8895 0.5902 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3217 3.2467 1.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7954 0.7869 -3.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6618 -0.2111 3.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3861 0.9182 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3044 -0.3085 -2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5362 -0.1604 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7257 -1.4948 -2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 1.7131 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 2.5926 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6702 -1.0588 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5170 -0.1219 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8037 1.9467 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4481 -0.8609 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9589 0.6181 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9783 -2.6171 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2965 -3.5298 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9208 2.7719 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4495 3.4606 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8048 -0.6684 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6543 -0.1332 -2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8979 3.6576 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9700 -2.4907 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7319 0.4531 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 -6.9106 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 -6.2885 2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2882 4.2490 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1845 3.1729 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4804 2.5358 2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7252 1.1675 -3.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7080 -0.2611 -3.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9836 1.4075 -3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8568 -0.0766 4.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7807 0.3948 3.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4906 -1.2818 3.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0900 3.4870 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4940 4.3462 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
1 17 2 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 26 1 0 0 0 0
4 31 1 0 0 0 0
5 29 1 0 0 0 0
5 39 1 0 0 0 0
6 25 2 0 0 0 0
7 28 1 0 0 0 0
7 65 1 0 0 0 0
8 36 1 0 0 0 0
8 39 1 0 0 0 0
9 30 1 0 0 0 0
9 66 1 0 0 0 0
10 34 1 0 0 0 0
10 42 1 0 0 0 0
11 35 1 0 0 0 0
11 42 1 0 0 0 0
12 40 1 0 0 0 0
12 45 1 0 0 0 0
13 41 1 0 0 0 0
13 46 1 0 0 0 0
14 43 1 0 0 0 0
15 78 1 0 0 0 0
16 79 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 27 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 32 2 0 0 0 0
23 33 2 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
27 37 2 0 0 0 0
27 38 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
31 36 1 0 0 0 0
31 57 1 0 0 0 0
32 34 1 0 0 0 0
32 58 1 0 0 0 0
33 35 1 0 0 0 0
33 59 1 0 0 0 0
34 35 2 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
37 41 1 0 0 0 0
37 62 1 0 0 0 0
38 40 2 0 0 0 0
38 63 1 0 0 0 0
39 44 1 0 0 0 0
39 64 1 0 0 0 0
40 43 1 0 0 0 0
41 43 2 0 0 0 0
42 67 1 0 0 0 0
42 68 1 0 0 0 0
44 69 1 0 0 0 0
44 70 1 0 0 0 0
44 71 1 0 0 0 0
45 72 1 0 0 0 0
45 73 1 0 0 0 0
45 74 1 0 0 0 0
46 75 1 0 0 0 0
46 76 1 0 0 0 0
46 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate
4.2 InChl
InChI=1S/C29H33O16P/c1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/t11-,15+,20-,21-,22+,23-,24-,25-,27-,29+/m1/s1
4.3 InChlKey
LIQODXNTTZAGID-OCBXBXKTSA-N
4.4 Canonical SMILES
CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)OP(=O)(O)O)OC)O)O
4.5 lsomeric SMILES
C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)OP(=O)(O)O)OC)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
