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
-0.0367 -2.5362 -1.1455 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9941 -0.6124 0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7321 -0.0983 2.1346 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8642 -1.0802 0.3655 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9797 -3.1705 -1.6500 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6701 1.0203 -0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4076 1.3560 -0.9320 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5050 -1.8865 0.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5055 -0.4081 -0.5940 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0433 2.4390 -0.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9990 3.6832 -0.3689 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6680 -0.1177 0.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1745 -1.7922 -0.9096 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1158 -1.1071 -1.2012 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5211 -1.5886 0.5537 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1696 -1.1420 1.1879 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5956 -0.4327 0.0458 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2111 -2.0046 -1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6128 -0.5236 0.7708 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3476 -0.2770 2.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5547 0.1386 2.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9266 -0.1417 0.5320 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7861 0.3608 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2240 -0.8151 0.0848 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3923 0.1708 0.0887 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6874 2.0131 -0.1114 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0223 1.4701 -0.6270 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1983 0.0025 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2399 3.2452 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1769 0.8089 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6154 0.5667 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0699 -0.7173 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5228 1.6207 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4317 -0.9471 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8847 1.3909 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3391 0.1070 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5402 1.0049 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2965 -0.6074 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8398 -2.5399 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 -2.0383 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 0.6309 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8840 -1.1451 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7562 -2.1539 -2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3884 0.3564 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5258 -0.0275 2.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7207 0.6974 3.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6474 -3.2594 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0070 0.1317 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1007 -1.2615 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7324 0.3714 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7576 2.2907 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9711 1.2934 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3788 -0.9059 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6203 -1.5109 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0893 3.0036 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9647 4.0603 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2288 -0.6144 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9343 1.7225 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0874 2.6130 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7307 4.4642 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4032 -1.5714 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1853 2.6278 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7810 -1.9501 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5342 2.2542 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5580 0.6450 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5240 1.4176 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3287 1.7642 0.9197 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 23 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 47 1 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 23 2 0 0 0 0
8 24 1 0 0 0 0
8 54 1 0 0 0 0
9 25 1 0 0 0 0
9 57 1 0 0 0 0
10 27 1 0 0 0 0
10 59 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 46 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
24 49 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 58 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
[(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] (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(28)35-21-14-8-9-33-23(17(14)25(11-27)22(21)37-25)36-24-20(31)19(30)18(29)15(10-26)34-24/h2-9,14-15,17-24,26-27,29-31H,10-11H2,1H3/b7-4+/t14-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1
4.3 InChlKey
SYHPDMZDZYFZLU-WEWXOPRLSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)/C=C/C(=O)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
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
