3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-3.0283 -1.9744 -0.5283 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3109 -0.5969 -2.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8693 2.1075 0.7722 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8036 -0.3614 -0.6345 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9475 -1.8656 1.6807 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5320 1.0968 -1.8153 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9058 5.6124 0.9884 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 -3.6849 1.4293 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4687 5.0621 -1.3167 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2055 1.5910 2.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9862 0.7346 -4.3151 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7951 0.2000 0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7120 1.7771 -1.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4339 -5.2917 2.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1643 2.8071 3.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1420 -6.2012 0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1824 1.9789 1.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7904 -0.7191 0.4351 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0835 0.1051 0.6880 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4438 -0.4542 -0.2070 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2446 -1.8242 0.4416 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5186 -0.2719 -1.4103 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7593 -2.0952 0.6931 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0790 -0.6558 -1.0680 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0498 -0.3010 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4634 3.3169 1.4094 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7577 0.5969 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7172 0.3805 -1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1483 -2.1761 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1669 4.3685 0.3374 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7469 1.3394 1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3088 -0.6222 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1381 0.7226 -1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9931 -0.2744 -2.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2384 3.0525 2.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5255 -3.5030 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0333 3.9555 -0.5332 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0214 0.7176 -3.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3286 0.3930 -3.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0580 3.0373 1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1914 3.4327 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6235 -3.0726 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0048 -2.6325 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1820 0.9436 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9550 -4.4256 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3364 -3.9855 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2555 2.5418 2.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8114 -4.8822 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1088 -0.5548 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7579 -0.4878 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2996 0.3492 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6714 -2.6025 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8789 -0.8578 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3453 -1.3816 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6962 0.0700 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2734 3.7013 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0348 4.5189 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7801 -1.1676 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6503 1.0780 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1833 3.8447 3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3640 2.0975 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0390 -3.6587 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8612 -4.2569 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2793 3.1691 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5336 1.2396 -3.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1515 3.3673 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9596 -1.0532 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5667 -1.1876 2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2136 1.6353 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 -2.7189 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4314 -1.9788 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7035 5.8554 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0033 -4.3285 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0081 -4.5877 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1730 4.7491 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3689 1.1908 -4.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7528 0.4023 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8610 -4.7997 2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9494 2.4895 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7426 -6.3321 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
2 34 1 0 0 0 0
3 26 1 0 0 0 0
3 31 1 0 0 0 0
4 20 1 0 0 0 0
4 67 1 0 0 0 0
5 21 1 0 0 0 0
5 68 1 0 0 0 0
6 22 1 0 0 0 0
6 69 1 0 0 0 0
7 30 1 0 0 0 0
7 72 1 0 0 0 0
8 36 1 0 0 0 0
8 74 1 0 0 0 0
9 37 1 0 0 0 0
9 75 1 0 0 0 0
10 31 2 0 0 0 0
11 39 1 0 0 0 0
11 76 1 0 0 0 0
12 44 1 0 0 0 0
12 77 1 0 0 0 0
13 44 2 0 0 0 0
14 45 1 0 0 0 0
14 78 1 0 0 0 0
15 47 1 0 0 0 0
15 79 1 0 0 0 0
16 48 1 0 0 0 0
16 80 1 0 0 0 0
17 47 2 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
18 29 1 0 0 0 0
18 49 1 0 0 0 0
19 27 1 0 0 0 0
19 31 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
23 36 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 28 1 0 0 0 0
25 32 2 0 0 0 0
26 30 1 0 0 0 0
26 35 1 0 0 0 0
26 56 1 0 0 0 0
27 33 2 0 0 0 0
27 44 1 0 0 0 0
28 33 1 0 0 0 0
28 38 2 0 0 0 0
29 42 2 0 0 0 0
29 43 1 0 0 0 0
30 37 1 0 0 0 0
30 57 1 0 0 0 0
32 34 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
34 39 2 0 0 0 0
35 40 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
37 41 1 0 0 0 0
37 64 1 0 0 0 0
38 39 1 0 0 0 0
38 65 1 0 0 0 0
40 41 2 0 0 0 0
40 47 1 0 0 0 0
41 66 1 0 0 0 0
42 45 1 0 0 0 0
42 70 1 0 0 0 0
43 46 2 0 0 0 0
43 71 1 0 0 0 0
45 48 2 0 0 0 0
46 48 1 0 0 0 0
46 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R)-3-[(1R,5R,6R)-3-carboxy-5,6-dihydroxycyclohex-3-en-1-yl]oxycarbonyl-4-(3,4-dihydroxyphenyl)-7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydronaphthalene-2-carboxylic acid
4.2 InChl
InChI=1S/C31H32O17/c32-9-21-25(38)26(39)27(40)31(48-21)47-19-8-13-11(5-17(19)35)3-14(29(43)44)23(22(13)10-1-2-15(33)16(34)4-10)30(45)46-20-7-12(28(41)42)6-18(36)24(20)37/h1-6,8,18,20-27,31-40H,7,9H2,(H,41,42)(H,43,44)/t18-,20-,21-,22-,23-,24-,25-,26+,27-,31-/m1/s1
4.3 InChlKey
NGLZBUKEGLCTHS-WONRYPORSA-N
4.4 Canonical SMILES
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)[C@H]2[C@@H](C3=CC(=C(C=C3C=C2C(=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)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
