3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 91 0 1 0 0 0 0 0999 V2000
1.6345 -1.5665 1.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 -2.9036 -0.5552 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8119 -2.0138 1.9199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6996 -1.9571 2.6757 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 -2.4913 0.9958 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5028 -4.6111 -0.8887 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9068 1.2004 0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2461 1.2619 -1.6164 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1854 0.7528 3.5236 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6075 -0.4655 1.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0273 0.9553 -1.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2736 -3.1062 -3.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4455 1.9762 -1.8725 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8705 2.4440 2.4434 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2690 2.1251 2.6958 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0070 1.5868 2.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8194 0.0466 -2.1570 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6942 0.7887 -3.6957 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4846 -0.9972 -0.3240 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6811 0.4285 0.2663 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6898 -2.1120 1.2568 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6960 -2.6031 0.8382 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7785 -3.1039 0.8470 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6223 -3.5245 -0.6144 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9617 -1.9560 0.7642 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1823 -3.9546 -0.9048 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4439 1.3476 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2875 0.3354 1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6082 0.4639 2.2529 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6761 0.6067 1.1684 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4427 1.4224 1.9969 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0577 0.5480 -0.2285 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0263 -4.2672 -2.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7183 -1.5720 -0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8498 1.4782 -0.3413 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3302 -0.8131 2.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7602 1.4390 -2.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 1.2164 2.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8462 1.5088 2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7943 -1.9330 -2.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1422 2.0159 -1.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4886 1.5746 -2.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1998 2.1886 -2.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9175 1.4070 -2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2499 3.4064 -1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0922 3.5793 -2.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2644 3.6588 3.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 4.1882 -2.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6958 -0.9233 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6797 0.8589 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8900 -1.1226 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9804 -3.4908 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7803 -3.9789 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9236 -2.6908 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9694 -2.9795 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0754 -4.8566 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4843 1.0252 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4817 2.3578 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2541 -0.5710 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2500 1.5309 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7699 2.4689 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7774 -0.4801 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6139 -5.0888 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 -4.5271 -2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6049 -1.6931 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1840 2.5214 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7872 -0.9252 3.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3152 2.1480 -2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7449 0.4898 -2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5241 -2.8261 3.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0727 -1.6889 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2445 -5.3577 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9077 0.2059 2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 1.3984 4.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7175 -2.3361 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9452 -1.8484 -2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4930 1.6752 3.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1297 -1.3021 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2928 1.8679 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1247 -3.3245 -4.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5566 1.9703 3.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1984 3.9003 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9528 4.2015 -2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5978 3.4533 4.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0550 4.1526 2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3946 4.3198 3.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2177 5.2707 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0922 -0.2346 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 25 1 0 0 0 0
3 36 1 0 0 0 0
4 21 1 0 0 0 0
4 70 1 0 0 0 0
5 23 1 0 0 0 0
5 71 1 0 0 0 0
6 24 1 0 0 0 0
6 72 1 0 0 0 0
7 31 1 0 0 0 0
7 35 1 0 0 0 0
8 35 1 0 0 0 0
8 41 1 0 0 0 0
9 29 1 0 0 0 0
9 77 1 0 0 0 0
10 30 1 0 0 0 0
10 78 1 0 0 0 0
11 32 1 0 0 0 0
11 79 1 0 0 0 0
12 33 1 0 0 0 0
12 80 1 0 0 0 0
13 37 1 0 0 0 0
13 42 1 0 0 0 0
14 39 1 0 0 0 0
14 47 1 0 0 0 0
15 38 1 0 0 0 0
15 81 1 0 0 0 0
16 39 2 0 0 0 0
17 44 1 0 0 0 0
17 88 1 0 0 0 0
18 42 2 0 0 0 0
19 20 1 0 0 0 0
19 25 1 0 0 0 0
19 34 1 0 0 0 0
19 49 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 33 1 0 0 0 0
26 56 1 0 0 0 0
27 37 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 36 2 0 0 0 0
28 39 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
30 32 1 0 0 0 0
30 60 1 0 0 0 0
31 38 1 0 0 0 0
31 61 1 0 0 0 0
32 35 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 40 2 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
41 44 1 0 0 0 0
41 45 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 46 1 0 0 0 0
45 48 1 0 0 0 0
45 82 1 0 0 0 0
46 48 2 0 0 0 0
46 83 1 0 0 0 0
47 84 1 0 0 0 0
47 85 1 0 0 0 0
47 86 1 0 0 0 0
48 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,3R,4S)-3-ethenyl-4-[2-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
4.2 InChl
InChI=1S/C30H40O18/c1-3-12-13(15(26(40)42-2)11-44-28(12)48-30-25(39)23(37)21(35)18(10-32)47-30)7-8-43-27(41)14-5-4-6-16(19(14)33)45-29-24(38)22(36)20(34)17(9-31)46-29/h3-6,11-13,17-18,20-25,28-39H,1,7-10H2,2H3/t12-,13+,17-,18-,20-,21-,22+,23+,24-,25-,28+,29-,30+/m1/s1
4.3 InChlKey
ODVCSBYBNISFOU-HNEGCACGSA-N
4.4 Canonical SMILES
COC(=O)C1=COC(C(C1CCOC(=O)C2=C(C(=CC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)C=C)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CCOC(=O)C2=C(C(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)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
