3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 97 0 1 0 0 0 0 0999 V2000
-1.7211 1.1499 -3.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0344 2.2801 -0.8147 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7827 1.5078 0.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3949 -0.0271 -0.8296 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3951 -0.3258 -3.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2512 1.9443 1.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2770 -1.6647 0.8310 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4747 1.1213 -0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1990 3.6834 -1.1553 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2080 -0.4925 -1.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1035 5.1141 1.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9748 -3.1653 -0.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8197 -3.8194 2.3852 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8598 -2.3679 3.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9441 -0.3562 -2.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3897 4.7854 1.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9849 -5.4342 0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7037 0.4927 -2.2418 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2684 0.5503 -1.8464 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5011 1.4178 -1.3415 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1285 1.4779 -0.6799 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4142 2.3392 -0.7100 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3019 -0.7085 -2.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2872 0.6645 -0.2496 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7966 2.8560 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9103 2.4536 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1672 1.6680 -0.2069 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4705 2.0295 -0.9213 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1342 -0.7427 0.1602 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8982 3.4662 -0.6139 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3138 -1.4671 -0.4879 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5531 3.3075 1.5020 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8982 3.7251 0.8940 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0566 -2.3298 0.5298 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9379 -2.3627 1.8899 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0888 -3.2047 1.3276 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5605 3.4403 3.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8865 -3.2179 2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5966 -0.0298 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4058 5.5079 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6750 -0.8326 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4673 6.9836 1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9959 -2.0244 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0409 -2.9180 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0406 -2.4076 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0302 -4.2743 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0296 -3.2533 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0191 -5.1201 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0188 -4.6096 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9139 -6.8099 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6385 -0.3227 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1942 2.0207 -1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1027 0.8954 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2549 3.2021 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6600 -1.4213 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5700 -1.2288 -3.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6145 -0.0745 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 3.6159 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2486 2.8699 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0587 0.5780 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7564 -1.1425 -4.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3516 1.9472 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5328 -0.0219 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2220 4.1777 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9676 -2.0752 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7477 3.9477 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6930 3.1295 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6643 -1.7093 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3097 -1.6242 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7013 -4.0059 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3296 2.7990 3.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6008 3.1120 3.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7381 4.4725 3.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1512 3.5125 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5249 0.0616 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3146 -3.7648 3.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4331 -3.9284 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4636 -3.7399 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1319 -3.1180 2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1533 -0.4195 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2004 -2.9326 3.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0213 7.5228 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9466 7.2208 2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5123 7.2918 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4634 -2.4006 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1006 -1.3558 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2575 -4.6888 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8088 -2.8495 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9510 -6.1624 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7580 -7.3181 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0009 -7.2825 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0323 -6.9405 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 24 1 0 0 0 0
3 26 1 0 0 0 0
4 24 1 0 0 0 0
4 29 1 0 0 0 0
5 23 1 0 0 0 0
5 61 1 0 0 0 0
6 27 1 0 0 0 0
6 32 1 0 0 0 0
7 29 1 0 0 0 0
7 35 1 0 0 0 0
8 28 1 0 0 0 0
8 39 1 0 0 0 0
9 30 1 0 0 0 0
9 74 1 0 0 0 0
10 31 1 0 0 0 0
10 75 1 0 0 0 0
11 33 1 0 0 0 0
11 40 1 0 0 0 0
12 34 1 0 0 0 0
12 78 1 0 0 0 0
13 36 1 0 0 0 0
13 79 1 0 0 0 0
14 38 1 0 0 0 0
14 81 1 0 0 0 0
15 39 2 0 0 0 0
16 40 2 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 2 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
27 60 1 0 0 0 0
28 30 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 33 1 0 0 0 0
30 64 1 0 0 0 0
31 34 1 0 0 0 0
31 65 1 0 0 0 0
32 33 1 0 0 0 0
32 37 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
34 36 1 0 0 0 0
34 68 1 0 0 0 0
35 36 1 0 0 0 0
35 38 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
41 43 2 0 0 0 0
41 80 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
42 84 1 0 0 0 0
43 44 1 0 0 0 0
43 85 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
45 47 1 0 0 0 0
45 86 1 0 0 0 0
46 48 2 0 0 0 0
46 87 1 0 0 0 0
47 49 2 0 0 0 0
47 88 1 0 0 0 0
48 49 1 0 0 0 0
48 89 1 0 0 0 0
50 90 1 0 0 0 0
50 91 1 0 0 0 0
50 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4R,5R,6S)-5-acetyloxy-4-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C33H42O17/c1-14-26(45-15(2)36)25(41)28(47-20(37)9-6-16-4-7-17(42-3)8-5-16)32(44-14)48-27-18-10-11-43-30(21(18)33(13-35)29(27)50-33)49-31-24(40)23(39)22(38)19(12-34)46-31/h4-11,14,18-19,21-32,34-35,38-41H,12-13H2,1-3H3/b9-6+/t14-,18+,19+,21+,22+,23-,24+,25+,26-,27-,28+,29-,30-,31-,32-,33+/m0/s1
4.3 InChlKey
DQXYZLQDZXPUFE-FZSGRBKRSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)OC)O)OC(=O)C
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
