3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95 99 0 1 0 0 0 0 0999 V2000
0.9826 -0.9201 -0.7302 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7299 0.7840 0.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0466 -2.5419 0.5374 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5942 0.3687 -0.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6117 0.4496 -0.8596 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8384 1.2876 -0.3237 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0755 -0.0330 1.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8573 1.7662 0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6703 -1.7610 -1.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2927 -1.9099 0.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8391 2.4688 -0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5148 -0.6597 -2.5656 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0207 2.7554 -2.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2381 -0.3901 -1.6294 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1141 4.8126 -2.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7506 0.9365 0.7646 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6839 5.3338 0.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9596 -4.0919 -0.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0638 -0.8565 1.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2511 -1.0130 -0.0228 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2596 -0.0412 -0.6356 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4707 0.1635 0.1092 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6632 -0.2746 -0.0765 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3241 -0.4338 -0.7059 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0415 -0.4944 0.1268 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7693 -2.4513 -0.0960 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0539 1.4836 0.7583 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7543 1.2863 1.5464 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0390 -1.7557 -0.1181 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7174 -0.4012 -0.3154 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8045 1.7693 -0.3517 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8685 -0.1320 -1.2872 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1561 2.6798 -1.5281 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1532 -0.8040 -0.8036 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5268 4.0847 -1.0528 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1660 -3.4252 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4400 -0.4542 0.6569 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5414 4.0325 0.0896 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2065 -0.7581 1.5145 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0850 3.0573 1.1773 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2403 2.5869 2.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3995 -0.3547 2.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1360 2.8999 2.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0976 -2.9252 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4726 -2.9308 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7150 -4.1621 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8836 -4.8357 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4125 -1.9665 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9288 -2.2288 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1298 -0.7526 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2582 -0.1148 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7112 -0.5496 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7141 0.0598 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1655 0.1390 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1482 -1.2293 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8590 -2.7766 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8605 1.8513 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9128 0.5641 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 -2.0687 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4365 -1.4631 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9011 2.1488 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0226 0.9449 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9725 2.2462 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0642 -1.8919 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6331 4.6465 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2589 -4.4350 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1504 -3.4618 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2920 -3.1519 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3172 -1.0109 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5223 3.7367 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9794 -1.8313 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1611 3.4117 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9178 3.2949 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9993 3.0617 2.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3565 2.3871 2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7740 1.3662 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8124 -2.2888 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8130 3.3383 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4773 0.7317 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2887 -0.8254 3.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5279 -0.6599 3.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0762 2.5174 1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3349 3.8471 2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8015 2.1691 3.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3715 -1.6166 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2800 3.1269 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0419 -0.8232 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9028 4.3280 -2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1549 1.0829 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8214 5.6010 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7176 -4.5312 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1078 -5.8012 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2211 -2.3777 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4721 -1.3692 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1739 -3.1138 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
2 28 1 0 0 0 0
3 26 1 0 0 0 0
3 29 1 0 0 0 0
4 22 1 0 0 0 0
4 30 1 0 0 0 0
5 23 1 0 0 0 0
5 31 1 0 0 0 0
6 21 1 0 0 0 0
6 76 1 0 0 0 0
7 30 1 0 0 0 0
7 39 1 0 0 0 0
8 31 1 0 0 0 0
8 40 1 0 0 0 0
9 24 1 0 0 0 0
9 77 1 0 0 0 0
10 29 1 0 0 0 0
10 44 1 0 0 0 0
11 27 1 0 0 0 0
11 78 1 0 0 0 0
12 32 1 0 0 0 0
12 85 1 0 0 0 0
13 33 1 0 0 0 0
13 86 1 0 0 0 0
14 34 1 0 0 0 0
14 87 1 0 0 0 0
15 35 1 0 0 0 0
15 88 1 0 0 0 0
16 37 1 0 0 0 0
16 89 1 0 0 0 0
17 38 1 0 0 0 0
17 90 1 0 0 0 0
18 45 1 0 0 0 0
18 47 1 0 0 0 0
19 48 2 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 27 1 0 0 0 0
22 52 1 0 0 0 0
23 29 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 36 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
28 41 1 0 0 0 0
28 58 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 33 1 0 0 0 0
31 61 1 0 0 0 0
32 34 1 0 0 0 0
32 62 1 0 0 0 0
33 35 1 0 0 0 0
33 63 1 0 0 0 0
34 37 1 0 0 0 0
34 64 1 0 0 0 0
35 38 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 39 1 0 0 0 0
37 69 1 0 0 0 0
38 40 1 0 0 0 0
38 70 1 0 0 0 0
39 42 1 0 0 0 0
39 71 1 0 0 0 0
40 43 1 0 0 0 0
40 72 1 0 0 0 0
41 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 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 82 1 0 0 0 0
43 83 1 0 0 0 0
43 84 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
45 48 1 0 0 0 0
46 47 2 0 0 0 0
46 91 1 0 0 0 0
47 92 1 0 0 0 0
48 49 1 0 0 0 0
49 93 1 0 0 0 0
49 94 1 0 0 0 0
49 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyfuran-2-yl]ethanone
4.2 InChl
InChI=1S/C30H46O19/c1-8(31)23-13(6-7-41-23)46-30-26(49-28-20(38)18(36)15(33)10(3)43-28)21(39)24(12(5)45-30)47-29-22(40)25(16(34)11(4)44-29)48-27-19(37)17(35)14(32)9(2)42-27/h6-7,9-12,14-22,24-30,32-40H,1-5H3/t9-,10-,11-,12-,14+,15-,16+,17+,18+,19-,20-,21+,22-,24-,25+,26-,27+,28+,29+,30+/m1/s1
4.3 InChlKey
QZYHNIIVOYQMFV-BFZYVIMGSA-N
4.4 Canonical 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)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)OC5=C(OC=C5)C(=O)C)C)C)O)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
