3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 90 0 1 0 0 0 0 0999 V2000
-3.6971 -0.6531 0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4925 -2.4952 -0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5822 0.8783 1.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5473 -1.1028 -1.6912 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8030 -1.5473 -2.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7641 -4.2055 -2.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0023 2.4285 1.4760 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3639 0.7062 3.1861 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1429 -0.4510 4.5554 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3814 0.8603 -0.6240 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7043 -0.4334 1.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2926 -3.0462 -0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6117 -3.7845 -0.0367 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0636 4.9198 -2.4564 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8653 -0.7948 -1.0904 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4454 -1.8580 -2.0246 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3780 -3.2450 -1.3843 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6568 0.6771 0.5674 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4703 -1.1923 -0.6113 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9962 1.0241 1.2148 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9519 -3.5305 -0.8933 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1886 0.2501 2.5201 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9841 0.4288 3.4451 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6871 0.1042 2.6909 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8663 -4.8413 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4476 0.4085 3.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7104 -0.7727 -1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1377 0.4957 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6246 -1.8718 -0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9505 -1.4763 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2711 -0.1203 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5318 0.2764 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1332 0.9375 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2976 1.6543 -1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4534 -0.7051 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8745 -2.4497 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1247 -2.0607 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9091 1.6794 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1247 1.9811 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5009 1.1408 2.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3887 1.0785 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1765 1.8011 -2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0222 2.6045 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9701 2.8984 -3.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8159 3.7019 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2898 3.8487 -2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3520 5.8533 -1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8279 0.1402 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8991 -1.8644 -2.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0976 -3.3098 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4945 1.3981 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1641 -0.5179 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8323 0.8112 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2683 -3.6108 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3369 -0.8162 2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9644 1.4523 3.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6540 -0.9622 2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1644 -5.6944 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8429 -5.0085 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5047 -4.8099 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4029 1.4720 3.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5394 0.1862 2.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 -0.1794 4.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8186 -0.6569 -2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1144 -4.1763 -3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9394 2.8876 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1106 0.5886 2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1308 -1.3639 4.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8486 -2.8160 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2142 2.4605 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4070 3.0277 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2418 0.4002 3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6242 1.0003 3.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9088 2.1401 2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1450 0.3369 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8363 2.0750 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1559 0.8926 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0670 1.0753 -3.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3357 2.5014 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7197 -3.9404 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3355 3.0082 -4.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0276 4.4006 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9772 6.6396 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9339 5.3912 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4418 6.3368 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 19 1 0 0 0 0
4 27 1 0 0 0 0
5 16 1 0 0 0 0
5 64 1 0 0 0 0
6 17 1 0 0 0 0
6 65 1 0 0 0 0
7 20 1 0 0 0 0
7 66 1 0 0 0 0
8 22 1 0 0 0 0
8 67 1 0 0 0 0
9 23 1 0 0 0 0
9 68 1 0 0 0 0
10 28 1 0 0 0 0
10 31 1 0 0 0 0
11 33 1 0 0 0 0
11 35 1 0 0 0 0
12 29 2 0 0 0 0
13 36 1 0 0 0 0
13 80 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
17 21 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
21 25 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 34 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 36 1 0 0 0 0
31 32 1 0 0 0 0
32 35 2 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
33 40 1 0 0 0 0
33 41 1 0 0 0 0
34 42 2 0 0 0 0
34 43 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
37 69 1 0 0 0 0
38 39 2 0 0 0 0
38 70 1 0 0 0 0
39 71 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
41 75 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
42 44 1 0 0 0 0
42 78 1 0 0 0 0
43 45 2 0 0 0 0
43 79 1 0 0 0 0
44 46 2 0 0 0 0
44 81 1 0 0 0 0
45 46 1 0 0 0 0
45 82 1 0 0 0 0
47 83 1 0 0 0 0
47 84 1 0 0 0 0
47 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C33H38O14/c1-13-21(35)24(38)26(40)31(42-13)46-30-25(39)22(36)14(2)43-32(30)45-29-23(37)20-18(34)12-19-17(10-11-33(3,4)47-19)28(20)44-27(29)15-6-8-16(41-5)9-7-15/h6-14,21-22,24-26,30-32,34-36,38-40H,1-5H3/t13-,14-,21-,22-,24+,25+,26+,30+,31-,32-/m0/s1
4.3 InChlKey
WNTBDGJNPGBIQF-NLDOALJTSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC5=C4C=CC(O5)(C)C)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C3=O)C(=CC5=C4C=CC(O5)(C)C)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O
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
