3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
4.6425 2.2515 -1.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5948 3.0416 1.4086 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3696 -1.5809 1.4509 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2057 -1.3491 -0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2283 1.2939 -1.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2160 -1.1814 0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2956 -3.7896 -1.6554 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5986 -3.9396 -1.7772 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 1.1612 -3.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7743 -3.2877 0.8319 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8669 -0.2160 3.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0826 1.3787 1.2160 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5998 1.3373 -0.9973 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8911 2.5685 -0.2110 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0750 0.1279 -0.2136 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0439 0.7384 0.8432 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5195 2.1728 1.0883 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4798 1.2666 -1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 -0.6375 0.4675 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1263 -0.0700 2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3485 -1.1372 2.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1144 -2.0788 0.0184 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4053 -2.8110 -1.1192 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1215 1.2344 -2.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8661 -3.5041 -0.6308 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8902 -1.8541 1.2704 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7311 -2.5530 0.1976 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0655 1.2729 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7017 -0.8106 2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2923 1.2261 -1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5476 1.2661 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5506 1.7669 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7328 0.8039 -1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7387 1.8054 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9209 0.8423 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9239 1.3431 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0135 1.9011 2.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2233 3.4130 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6293 -0.5506 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0519 0.7899 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7794 2.2055 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5573 0.3499 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5165 2.1211 -2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2527 0.0783 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8759 0.1926 2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2251 3.9343 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4426 -1.7864 3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 -2.8127 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1745 -2.1151 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6255 -4.4090 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 -2.5783 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2042 -1.8167 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8804 1.3496 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 -4.4158 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5658 -1.2570 2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0359 -0.0269 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8462 -3.1540 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3648 -3.9402 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4134 1.1371 -2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3985 0.4547 3.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6595 2.1703 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7488 0.4086 -2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6714 2.2131 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8410 0.4801 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0237 1.8522 2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3710 1.2879 3.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7172 2.9555 2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 17 1 0 0 0 0
2 46 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 19 1 0 0 0 0
4 22 1 0 0 0 0
5 18 1 0 0 0 0
5 24 1 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 23 1 0 0 0 0
7 54 1 0 0 0 0
8 25 1 0 0 0 0
8 57 1 0 0 0 0
9 24 2 0 0 0 0
10 27 1 0 0 0 0
10 58 1 0 0 0 0
11 29 1 0 0 0 0
11 60 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
20 45 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 28 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 61 1 0 0 0 0
33 35 2 0 0 0 0
33 62 1 0 0 0 0
34 36 2 0 0 0 0
34 63 1 0 0 0 0
35 36 1 0 0 0 0
35 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,4R,5R,6S,10R)-5-hydroxy-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C25H30O12/c1-32-13-5-2-12(3-6-13)4-7-16(27)34-11-25-17-14(18(28)22(25)37-25)8-9-33-23(17)36-24-21(31)20(30)19(29)15(10-26)35-24/h2-9,14-15,17-24,26,28-31H,10-11H2,1H3/b7-4+/t14-,15-,17-,18+,19-,20+,21-,22+,23+,24+,25-/m0/s1
4.3 InChlKey
JRFQPVXQDUFGRY-WUHCQJQBSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=CC(=O)OCC23C4C(C=COC4OC5C(C(C(C(O5)CO)O)O)O)C(C2O3)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)/C=C/C(=O)OC[C@]23[C@H]4[C@H](C=CO[C@@H]4O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)[C@H]([C@H]2O3)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
