3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
-4.8707 -0.1876 -0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8006 -0.3751 0.3954 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6091 -1.5142 0.8023 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4151 -2.5214 -1.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8456 1.3513 1.9644 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6261 0.9454 2.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8882 0.9468 1.5559 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7299 1.5439 -1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8238 -1.0939 -2.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7977 -2.3523 -0.6492 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7311 -0.8642 -2.1501 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8262 4.8171 -1.3324 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 3.7100 -2.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8662 -0.2403 -0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2390 -2.5749 1.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6588 -0.6439 0.4831 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8066 -1.2975 -0.6048 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9303 0.5395 1.1203 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3931 -1.5808 -0.0907 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9590 -0.2386 0.7966 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9565 0.8728 0.4755 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5008 0.1663 1.5130 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6959 0.5822 -0.8317 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3080 -0.8190 -0.8144 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2416 -1.8559 -0.4354 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4899 -2.1252 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8362 -3.2507 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2896 1.0426 2.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2194 2.2495 2.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8233 -1.6542 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7422 2.6404 1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0382 3.5570 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 2.0854 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0781 -2.0197 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5218 3.9189 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4134 2.4471 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7095 3.3639 -1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2341 -1.4611 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5461 -1.7500 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6012 -0.8521 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7333 -2.9213 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4120 3.0973 -2.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8435 -1.1251 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9756 -3.1945 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0307 -2.2964 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5917 0.9324 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8958 -1.4046 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7743 -0.6418 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9326 1.3983 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4101 -2.3144 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6264 -0.0938 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4582 1.8465 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5177 -0.5658 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0093 0.6752 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1511 -0.8487 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4776 -1.9213 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4769 -1.4345 -2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8685 -3.0859 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3063 -3.6050 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5829 -3.2599 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0562 -3.9637 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4428 -3.1128 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5899 0.2133 2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3935 1.1987 2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3150 2.4234 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0786 -1.0999 -2.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0472 0.7819 3.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8337 0.1842 2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6860 3.1058 3.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0598 2.0385 3.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1126 3.9899 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4852 1.3680 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0004 -2.7285 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3415 1.9763 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2464 -0.7364 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0322 5.0930 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4007 0.0443 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9471 -3.6582 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6472 3.4860 -3.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3049 2.0116 -2.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2452 3.3751 -2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1095 -4.1127 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1814 -3.4253 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5145 1.5214 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8309 1.5582 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3397 0.6889 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 62 1 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 18 1 0 0 0 0
6 63 1 0 0 0 0
7 21 1 0 0 0 0
7 64 1 0 0 0 0
8 23 1 0 0 0 0
8 65 1 0 0 0 0
9 24 1 0 0 0 0
9 66 1 0 0 0 0
10 26 1 0 0 0 0
10 30 1 0 0 0 0
11 30 2 0 0 0 0
12 35 1 0 0 0 0
12 76 1 0 0 0 0
13 37 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 46 1 0 0 0 0
15 45 1 0 0 0 0
15 83 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
18 49 1 0 0 0 0
19 26 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 31 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 34 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 35 1 0 0 0 0
32 71 1 0 0 0 0
33 36 2 0 0 0 0
33 72 1 0 0 0 0
34 38 2 0 0 0 0
34 73 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 74 1 0 0 0 0
38 39 1 0 0 0 0
38 75 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 43 1 0 0 0 0
40 77 1 0 0 0 0
41 44 2 0 0 0 0
41 78 1 0 0 0 0
42 79 1 0 0 0 0
42 80 1 0 0 0 0
42 81 1 0 0 0 0
43 45 2 0 0 0 0
44 45 1 0 0 0 0
44 82 1 0 0 0 0
46 84 1 0 0 0 0
46 85 1 0 0 0 0
46 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C31H40O15/c1-15-24(35)26(37)27(38)31(44-15)46-29-25(36)22(14-43-23(34)9-6-16-4-7-18(32)21(13-16)41-3)45-30(28(29)39)42-11-10-17-5-8-20(40-2)19(33)12-17/h4-9,12-13,15,22,24-33,35-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29-,30+,31-/m0/s1
4.3 InChlKey
NFTBVWKAIZBSRS-ZXLVUZSHSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)OC)O)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)OC)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)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
