3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
-1.5118 -2.9385 -0.6353 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0923 0.6005 0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3731 -3.6764 0.9359 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5097 -1.9497 0.1548 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7615 0.7685 -0.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6701 -5.0890 -0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7802 -2.9126 1.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5811 -4.1629 -2.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3830 -2.7073 0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3837 5.7390 -0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2041 2.0935 1.9825 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4713 -3.5703 0.7585 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7473 4.6064 1.5705 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9074 2.0176 -0.7135 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6242 2.5773 -0.5325 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7497 -2.2438 -0.1681 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2246 -2.6767 -0.0742 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5868 -1.0268 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4888 0.1336 -0.6778 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1538 -1.5132 0.2939 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9512 -0.3096 -0.6271 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8522 -3.3883 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6098 -3.9493 -1.0720 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2882 -3.8552 0.3431 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8338 -3.4560 -1.0534 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5554 -5.1723 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7917 -3.9753 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1427 1.5844 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3892 2.8088 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9307 1.3632 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4180 3.8156 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2066 3.5929 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6685 5.1460 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9623 2.3668 1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3356 5.6703 -1.1172 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7377 -2.6410 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1920 4.6703 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 7.0712 -1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2315 -1.2657 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3322 -0.2539 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5948 -0.9849 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7960 1.0385 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0587 0.3075 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1593 1.3192 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5319 1.6469 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0313 2.7806 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3978 -1.9595 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5479 -3.1329 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5424 -0.6933 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8252 -1.3152 -2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4070 0.9322 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0351 -1.2278 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3027 -0.5556 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1343 -3.6945 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 -4.2486 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9004 -4.2777 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9119 -2.3801 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3052 -5.3639 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1155 -6.0263 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0577 -3.3028 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6472 -2.2172 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6183 1.5223 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2288 -4.7181 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0004 -4.2759 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2161 -2.0599 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2314 -3.9078 -2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3429 2.9961 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7428 0.4061 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3814 5.0547 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0936 5.8176 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9157 5.0091 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5043 7.4405 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1739 7.0854 -2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8278 7.7770 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8468 2.8052 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2799 -0.5005 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3109 -1.7598 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1298 0.4523 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 2.5502 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3505 0.9227 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1553 1.3017 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2235 3.8355 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3834 2.6017 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5853 2.1940 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 28 1 0 0 0 0
3 17 1 0 0 0 0
3 60 1 0 0 0 0
4 20 1 0 0 0 0
4 61 1 0 0 0 0
5 21 1 0 0 0 0
5 62 1 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
7 24 1 0 0 0 0
7 65 1 0 0 0 0
8 25 1 0 0 0 0
8 66 1 0 0 0 0
9 27 1 0 0 0 0
9 36 1 0 0 0 0
10 35 1 0 0 0 0
10 37 1 0 0 0 0
11 34 1 0 0 0 0
11 75 1 0 0 0 0
12 36 2 0 0 0 0
13 37 2 0 0 0 0
14 42 1 0 0 0 0
14 45 1 0 0 0 0
15 44 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 67 1 0 0 0 0
30 34 2 0 0 0 0
30 68 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 37 1 0 0 0 0
33 35 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
35 38 1 0 0 0 0
35 71 1 0 0 0 0
36 39 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 76 1 0 0 0 0
41 43 2 0 0 0 0
41 77 1 0 0 0 0
42 44 2 0 0 0 0
43 44 1 0 0 0 0
43 78 1 0 0 0 0
45 79 1 0 0 0 0
45 80 1 0 0 0 0
45 81 1 0 0 0 0
46 82 1 0 0 0 0
46 83 1 0 0 0 0
46 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,4R,5R)-3,4-dihydroxy-5-[[(1R,2R,3S,4R,5S)-2,3,4-trihydroxy-5-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]oxy]cyclohexyl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate
4.2 InChl
InChI=1S/C31H38O15/c1-14-6-16-7-18(10-19(32)23(16)29(38)45-14)46-22-9-17(24(33)26(35)25(22)34)11-42-30-27(36)31(39,13-44-30)12-43-28(37)15-4-5-20(40-2)21(8-15)41-3/h4-5,7-8,10,14,17,22,24-27,30,32-36,39H,6,9,11-13H2,1-3H3/t14-,17-,22+,24-,25+,26+,27+,30-,31+/m1/s1
4.3 InChlKey
SVPNRMBWFFDMBM-PUIJPZOTSA-N
4.4 Canonical SMILES
C[C@@H]1CC2=C(C(=CC(=C2)O[C@H]3C[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@H]4[C@@H]([C@@](CO4)(COC(=O)C5=CC(=C(C=C5)OC)OC)O)O)O)C(=O)O1
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
