3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
-2.0379 1.5472 0.7328 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4203 3.2006 0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8048 -1.0978 0.4078 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2812 -2.6057 2.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3568 1.0216 -0.7238 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0169 2.6663 -2.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1533 4.5313 -1.3724 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7250 -5.3300 1.1064 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8183 -3.7650 -1.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0778 -6.2092 1.3132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7515 4.7545 1.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3523 1.1986 0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1289 0.4049 1.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0793 0.2157 -1.2764 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7862 0.0639 -2.5965 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4212 1.1912 0.7045 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9587 1.2980 -0.7245 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7204 2.6981 -1.2904 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2703 3.1375 -1.0877 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8142 2.9029 0.3523 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6289 -4.4568 0.8321 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0640 -3.3283 -0.0841 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8716 -2.4441 0.8549 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5417 -0.2288 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0801 3.0057 1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3213 -3.6809 2.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 -5.2780 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5873 3.3546 1.7473 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1486 1.5352 2.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7162 3.9062 2.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4226 2.5986 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0264 0.3791 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3504 0.0141 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 -0.1412 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0727 -0.8164 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0998 -0.9776 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4373 -1.3262 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3656 -0.9293 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3893 -1.4696 -3.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3462 -0.1716 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3821 -0.2441 -2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1172 -1.1253 -3.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9808 1.8546 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4764 0.5678 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4140 3.4218 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6127 2.6130 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3911 3.5845 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1969 -2.7722 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9219 -2.7594 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1159 -0.2561 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5890 -0.5450 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4257 -4.2776 3.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3253 -3.2252 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7478 -5.8450 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4012 -4.6468 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9959 3.1631 2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5930 1.2434 2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0250 0.8267 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0878 1.3531 2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7152 3.5237 2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1985 3.9946 3.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8390 4.9155 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4707 0.0645 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3999 2.0475 -3.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2273 4.7838 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4190 -4.8346 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2565 -4.3655 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 2.8165 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4661 2.9338 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6678 -6.7215 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3488 4.9415 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9806 -1.9762 -2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2074 -1.4935 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9092 -2.1199 -3.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0803 0.0482 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5843 -1.4907 -4.1842 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 20 1 0 0 0 0
2 25 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 17 1 0 0 0 0
5 63 1 0 0 0 0
6 18 1 0 0 0 0
6 64 1 0 0 0 0
7 19 1 0 0 0 0
7 65 1 0 0 0 0
8 21 1 0 0 0 0
8 66 1 0 0 0 0
9 22 1 0 0 0 0
9 67 1 0 0 0 0
10 27 1 0 0 0 0
10 70 1 0 0 0 0
11 28 1 0 0 0 0
11 71 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 40 1 0 0 0 0
14 34 1 0 0 0 0
14 41 1 0 0 0 0
15 41 2 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 31 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 38 1 0 0 0 0
36 37 2 0 0 0 0
36 39 1 0 0 0 0
37 72 1 0 0 0 0
38 40 2 0 0 0 0
38 73 1 0 0 0 0
39 42 2 0 0 0 0
39 74 1 0 0 0 0
40 75 1 0 0 0 0
41 42 1 0 0 0 0
42 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[(2R)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C27H34O15/c1-26(2,15(29)9-37-22-20-13(5-6-36-20)7-12-3-4-16(30)41-21(12)22)42-24-19(33)18(32)17(31)14(40-24)8-38-25-23(34)27(35,10-28)11-39-25/h3-7,14-15,17-19,23-25,28-29,31-35H,8-11H2,1-2H3/t14-,15-,17-,18+,19-,23+,24+,25-,27-/m1/s1
4.3 InChlKey
AGQARHVGJIEPHM-PMTISCEQSA-N
4.4 Canonical SMILES
CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O
4.5 lsomeric SMILES
CC(C)([C@@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)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
