3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
4.3176 0.6368 0.8627 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8085 -0.4357 0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9898 2.4490 0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2144 2.6016 0.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6397 3.6143 -0.7915 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9437 -2.0783 1.2263 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7013 -1.5050 -0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9616 -3.4224 -0.3498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9830 1.3431 2.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5563 1.5940 -2.5064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3753 -4.4636 0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4303 -2.5832 0.8786 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7188 -0.1630 -1.8215 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3558 1.1145 -3.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6256 -0.9570 0.8299 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4953 -1.3196 2.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7335 0.4432 0.9056 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8581 1.7195 0.0733 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4036 -0.2606 0.6250 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6047 2.5858 0.1976 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3353 1.7609 -0.0141 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2046 -1.4731 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9766 2.0362 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8065 -2.9034 -1.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5834 -3.6086 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9715 -3.0424 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3592 1.4046 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3864 -3.4886 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3320 2.0958 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5394 -3.0302 -2.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0707 1.5183 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0934 0.8298 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5597 0.8855 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4796 -3.4416 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8755 0.3046 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 0.3772 -1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8159 1.0468 -2.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2871 0.6815 3.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7519 0.3203 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6686 -0.5590 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8878 1.6969 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7142 -0.0424 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8655 1.3266 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9421 2.2011 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9794 1.7964 1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8381 0.9237 1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6988 -0.5306 1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8185 0.6884 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0679 1.4823 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3548 -0.5956 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5786 3.0859 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2647 1.4206 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1463 -1.1578 2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0245 -2.1961 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7330 -0.6716 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8256 2.6899 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6601 3.1906 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0568 -3.5310 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6861 -4.6815 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1644 -2.9366 -2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4662 -4.5356 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8051 2.5853 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4954 -2.4958 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7230 -4.0769 -2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9536 -2.5704 -3.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4291 0.3282 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3491 -1.4117 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3523 -0.1947 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9291 0.7257 4.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1301 -0.3794 3.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3561 1.1979 3.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9512 -4.4254 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5684 -1.6306 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1973 2.4045 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0326 3.2760 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1008 2.8619 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6718 1.2667 2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 55 1 0 0 0 0
3 18 1 0 0 0 0
3 56 1 0 0 0 0
4 21 1 0 0 0 0
4 23 1 0 0 0 0
5 20 1 0 0 0 0
5 57 1 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 24 1 0 0 0 0
7 67 1 0 0 0 0
8 26 2 0 0 0 0
9 27 1 0 0 0 0
9 38 1 0 0 0 0
10 31 1 0 0 0 0
10 37 1 0 0 0 0
11 34 1 0 0 0 0
11 72 1 0 0 0 0
12 34 2 0 0 0 0
13 36 1 0 0 0 0
13 39 1 0 0 0 0
14 37 2 0 0 0 0
15 42 1 0 0 0 0
15 47 1 0 0 0 0
16 47 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 27 2 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
24 30 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
27 32 1 0 0 0 0
28 34 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 31 2 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
32 66 1 0 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
35 68 1 0 0 0 0
36 37 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 73 1 0 0 0 0
41 44 2 0 0 0 0
41 74 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
44 75 1 0 0 0 0
45 46 2 0 0 0 0
45 76 1 0 0 0 0
46 47 1 0 0 0 0
46 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid
4.2 InChl
InChI=1S/C31H30O16/c1-31(40,11-23(32)33)12-25(35)42-13-22-26(36)27(37)28(38)30(47-22)46-20-10-18-15(7-19(20)41-2)8-21(29(39)45-18)43-16-5-3-14-4-6-24(34)44-17(14)9-16/h3-10,22,26-28,30,36-38,40H,11-13H2,1-2H3,(H,32,33)/t22-,26-,27+,28-,30-,31?/m1/s1
4.3 InChlKey
ZTLZGWDERZVHNS-AEJCFSGASA-N
4.4 Canonical SMILES
CC(CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C=C(C(=O)OC3=C2)OC4=CC5=C(C=C4)C=CC(=O)O5)OC)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
