3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
-2.9629 0.1673 0.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 1.1465 -1.3014 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5793 3.3285 0.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6825 1.4915 2.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 3.6434 -0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0164 -1.6073 0.8576 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4427 -0.7721 -0.3819 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9801 0.5681 0.5658 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3863 3.1049 -1.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8145 3.8687 -0.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0215 -4.2909 1.2936 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2851 -4.8643 -1.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4472 2.6051 0.6094 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9409 1.2663 1.1577 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4471 2.4020 -0.5289 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7639 0.3358 1.4599 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3689 1.3877 -0.1475 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2355 -1.0473 1.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2716 0.8343 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3970 -0.7916 0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0811 1.5618 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 0.2152 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1447 -0.4231 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7064 1.9397 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6987 -0.1648 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6790 0.8237 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3282 -1.8435 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0640 2.5423 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0674 -1.5578 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3615 2.1699 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7534 -1.5871 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9385 -0.8330 2.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5343 -1.0726 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9689 -2.4013 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3877 -1.8748 -2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8187 -3.5033 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2373 -2.9769 -2.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4529 -3.7910 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0128 3.2181 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6254 0.8133 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9642 2.0861 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1429 0.7457 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7540 1.8036 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8384 -0.9970 2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3810 -1.7058 2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9756 2.8188 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0843 1.8923 3.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3370 3.9386 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2894 -2.4937 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6033 -2.8825 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3297 -2.3443 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1312 2.9308 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1496 -0.5905 2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3488 -1.8160 2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7261 -0.0836 2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9715 -2.0663 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1775 -1.0040 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3321 -0.3273 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4784 -2.1766 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2273 -1.2572 -2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8832 4.0141 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7239 -3.1904 -3.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5067 -3.9374 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6329 -4.9058 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 46 1 0 0 0 0
4 14 1 0 0 0 0
4 47 1 0 0 0 0
5 15 1 0 0 0 0
5 48 1 0 0 0 0
6 18 1 0 0 0 0
6 49 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 20 1 0 0 0 0
8 26 1 0 0 0 0
9 24 2 0 0 0 0
10 28 1 0 0 0 0
10 61 1 0 0 0 0
11 36 1 0 0 0 0
11 63 1 0 0 0 0
12 38 1 0 0 0 0
12 64 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 27 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
21 28 1 0 0 0 0
22 25 1 0 0 0 0
23 31 1 0 0 0 0
25 26 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
34 36 1 0 0 0 0
34 59 1 0 0 0 0
35 37 2 0 0 0 0
35 60 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C26H26O12/c1-26(2)6-5-11-15(38-26)8-14(30)17-19(32)24(37-25-21(34)20(33)18(31)16(9-27)35-25)22(36-23(11)17)10-3-4-12(28)13(29)7-10/h3-8,16,18,20-21,25,27-31,33-34H,9H2,1-2H3/t16-,18-,20+,21-,25+/m1/s1
4.3 InChlKey
IVILUDSFUSZAPC-HWZJXXSZSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=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)O)C
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
