3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 82 0 1 0 0 0 0 0999 V2000
-2.3295 -3.3120 0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2663 -0.5746 -0.6598 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 -4.8192 0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0398 -4.9398 1.2886 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2731 -1.3657 0.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6208 1.3834 1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0294 1.6893 3.9197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0454 5.1053 0.5858 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0511 1.0198 -2.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6669 4.4645 -0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5829 -0.0941 -2.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7804 -0.3750 -0.2222 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4592 -1.0623 -0.0220 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1329 0.0978 -1.0047 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3894 0.4524 -0.7670 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1263 -1.7302 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9204 -0.8933 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4302 -2.1414 -0.5007 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0669 1.2518 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 -3.0450 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6168 1.4838 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2210 -1.3637 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8437 -1.6747 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1250 -3.8584 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3670 -3.5343 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4392 -2.6902 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3628 2.0460 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6448 1.5372 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7269 2.8295 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7183 1.1005 1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2715 -0.3426 0.3222 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5536 -1.7867 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4568 -1.1261 -1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8858 1.0509 0.1208 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2364 3.1257 -1.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5185 2.6169 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9300 2.0630 2.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9384 3.7919 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8210 1.0999 -1.0923 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8143 3.4111 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8056 -0.0701 -1.0452 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0400 3.4087 2.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8765 -1.3499 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7797 -0.6893 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0649 -1.3894 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4895 -0.8012 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 -0.7725 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2168 -0.3068 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8531 0.7504 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1988 -2.4979 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4458 -3.1002 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9174 1.8353 -2.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4307 0.9877 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6508 3.1283 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6221 0.0698 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8190 -0.3660 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0968 -2.1939 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9158 -1.0345 -2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0797 1.7850 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4626 3.7410 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9564 2.8341 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3813 2.0413 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8209 -5.2947 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4871 0.0787 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2048 4.1588 3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4413 -1.6304 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7841 -2.2107 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4175 -1.4387 1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2515 -0.2621 -2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9810 2.2781 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9317 0.7236 3.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9483 5.1895 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4377 1.7743 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1949 -0.8470 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9722 4.5146 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1162 -0.5276 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 24 1 0 0 0 0
2 22 1 0 0 0 0
2 31 1 0 0 0 0
3 25 1 0 0 0 0
3 63 1 0 0 0 0
4 24 2 0 0 0 0
5 31 1 0 0 0 0
5 45 1 0 0 0 0
6 34 1 0 0 0 0
6 70 1 0 0 0 0
7 37 1 0 0 0 0
7 71 1 0 0 0 0
8 38 1 0 0 0 0
8 72 1 0 0 0 0
9 39 1 0 0 0 0
9 73 1 0 0 0 0
10 40 1 0 0 0 0
10 75 1 0 0 0 0
11 41 1 0 0 0 0
11 74 1 0 0 0 0
12 46 1 0 0 0 0
12 76 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 47 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 22 2 0 0 0 0
18 23 1 0 0 0 0
18 50 1 0 0 0 0
19 27 2 0 0 0 0
19 28 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
21 29 2 0 0 0 0
21 30 1 0 0 0 0
22 26 1 0 0 0 0
23 32 2 0 0 0 0
23 33 1 0 0 0 0
25 26 2 0 0 0 0
26 51 1 0 0 0 0
27 35 1 0 0 0 0
27 52 1 0 0 0 0
28 36 2 0 0 0 0
28 53 1 0 0 0 0
29 38 1 0 0 0 0
29 54 1 0 0 0 0
30 37 2 0 0 0 0
30 55 1 0 0 0 0
31 34 1 0 0 0 0
31 56 1 0 0 0 0
32 43 1 0 0 0 0
32 57 1 0 0 0 0
33 44 2 0 0 0 0
33 58 1 0 0 0 0
34 39 1 0 0 0 0
34 59 1 0 0 0 0
35 40 2 0 0 0 0
35 60 1 0 0 0 0
36 40 1 0 0 0 0
36 61 1 0 0 0 0
37 42 1 0 0 0 0
38 42 2 0 0 0 0
39 41 1 0 0 0 0
39 62 1 0 0 0 0
41 45 1 0 0 0 0
41 64 1 0 0 0 0
42 65 1 0 0 0 0
43 46 2 0 0 0 0
43 68 1 0 0 0 0
44 46 1 0 0 0 0
44 69 1 0 0 0 0
45 66 1 0 0 0 0
45 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R,5R)-2-(3,5-dihydroxyphenyl)-9-hydroxy-3,5-bis(4-hydroxyphenyl)-11-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-7-one
4.2 InChl
InChI=1S/C34H30O12/c35-17-5-1-14(2-6-17)24-25(16-9-19(37)11-20(38)10-16)27-23(45-34-31(42)30(41)22(40)13-44-34)12-21(39)26-28(27)29(24)32(46-33(26)43)15-3-7-18(36)8-4-15/h1-12,22,24-25,29-32,34-42H,13H2/t22-,24+,25-,29-,30-,31+,32+,34-/m1/s1
4.3 InChlKey
QZHZIHNILHRPAS-UCHVXLTOSA-N
4.4 Canonical SMILES
C1[C@H]([C@H]([C@@H]([C@H](O1)OC2=C3[C@@H]([C@@H]([C@@H]4C3=C(C(=C2)O)C(=O)O[C@H]4C5=CC=C(C=C5)O)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)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
