3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
-3.8145 -2.3432 -0.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3412 -0.6113 -0.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9926 -0.1719 -0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3137 -1.1609 1.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5051 -0.9610 0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7748 -3.7109 0.9578 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9245 0.1164 1.3111 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4705 1.1127 -1.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1401 0.7860 0.6326 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4149 0.1251 2.8548 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 -4.9808 -0.5955 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8286 -0.0232 -3.1948 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1883 1.0802 0.4728 O 0 3 0 0 0 0 0 0 0 0 0 0
0.7583 -3.6437 -0.5085 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5044 4.4608 -2.4385 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0757 4.7904 2.3203 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0378 5.7994 -0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1614 -1.4002 0.6517 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0426 -2.8263 0.1137 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6351 0.4572 0.7994 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6312 0.1702 -0.7021 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2012 -0.4547 -0.0704 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5783 -3.2687 0.0662 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5672 -0.3640 1.5224 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2135 0.2687 -1.2703 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7898 -1.0385 -0.1352 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2150 -0.2616 0.8173 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4244 -4.6437 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1663 -0.1275 -2.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6777 -0.1988 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0379 -1.2064 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4313 -1.3022 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9382 -1.3155 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0204 1.0409 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9494 -0.1038 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2503 -0.0565 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5255 -2.4035 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2238 -2.4539 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 2.2927 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0784 2.9648 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2942 2.7988 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0411 3.9767 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8252 4.1427 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3064 4.6488 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9944 -1.3758 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4913 -2.8817 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5034 1.5282 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0490 -0.8268 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5695 -0.2290 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1474 -3.3165 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8787 -1.4122 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8234 1.2920 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3812 -1.0907 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8311 0.7632 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7792 -4.6322 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9665 -5.4117 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4832 -1.1672 -2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7961 0.5249 -3.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6786 -0.9546 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3758 -3.6793 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0643 -0.8355 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1005 1.9999 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8037 0.6102 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1382 1.0559 2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3339 -2.2535 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6246 0.8818 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9740 -5.8561 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8209 -0.2843 -4.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 -3.2943 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7021 2.5666 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0806 2.2817 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4528 -4.3186 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2252 3.8656 -3.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6654 4.2954 3.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1198 6.1221 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 26 1 0 0 0 0
2 25 1 0 0 0 0
2 27 1 0 0 0 0
3 26 1 0 0 0 0
3 30 1 0 0 0 0
4 27 1 0 0 0 0
4 31 1 0 0 0 0
5 18 1 0 0 0 0
5 59 1 0 0 0 0
6 19 1 0 0 0 0
6 60 1 0 0 0 0
7 20 1 0 0 0 0
7 61 1 0 0 0 0
8 21 1 0 0 0 0
8 62 1 0 0 0 0
9 22 1 0 0 0 0
9 63 1 0 0 0 0
10 24 1 0 0 0 0
10 64 1 0 0 0 0
11 28 1 0 0 0 0
11 67 1 0 0 0 0
12 29 1 0 0 0 0
12 68 1 0 0 0 0
13 34 2 0 0 0 0
13 35 1 0 0 0 0
14 38 1 0 0 0 0
14 72 1 0 0 0 0
15 42 1 0 0 0 0
15 73 1 0 0 0 0
16 43 1 0 0 0 0
16 74 1 0 0 0 0
17 44 1 0 0 0 0
17 75 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
23 28 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 29 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 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
30 33 2 0 0 0 0
30 34 1 0 0 0 0
31 36 1 0 0 0 0
31 37 2 0 0 0 0
32 33 1 0 0 0 0
32 35 1 0 0 0 0
32 38 2 0 0 0 0
33 65 1 0 0 0 0
34 39 1 0 0 0 0
35 36 2 0 0 0 0
36 66 1 0 0 0 0
37 38 1 0 0 0 0
37 69 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 70 1 0 0 0 0
41 42 2 0 0 0 0
41 71 1 0 0 0 0
42 44 1 0 0 0 0
43 44 2 0 0 0 0
M CHG 1 13 1
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-7-yl]oxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-9-3-11(30)10-5-15(42-27-24(39)22(37)20(35)17(7-29)44-27)25(41-14(10)4-9)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
4.3 InChlKey
JVROXMCODLRLLV-LCENJUANSA-O
4.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
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
