3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
1.4020 1.1893 -1.6176 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7847 -2.9962 1.9772 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2584 -5.2059 0.7424 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9912 -1.1184 -2.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2424 5.1296 -1.0846 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4164 3.9783 3.2413 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8012 0.7035 1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9593 -0.1076 -0.6902 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0170 -1.3169 -0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6623 0.4153 0.0712 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7274 -0.2830 0.1666 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5969 -0.3611 1.0537 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3212 -1.6956 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9855 -1.7410 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5333 -0.1404 -1.1194 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5749 1.8645 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0139 -0.2945 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 -2.8499 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5369 -2.9376 1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9963 -0.4512 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1148 2.2499 1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9535 2.8324 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5268 -4.0592 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7752 -4.1025 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3505 -0.7396 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0015 0.2119 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7376 0.2757 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6062 -1.4659 -1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6614 1.2469 -3.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8718 4.1855 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0333 3.6029 2.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6749 -0.6784 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3258 0.2733 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4117 4.5707 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6626 -0.1719 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0886 -0.0120 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9573 -1.7534 -1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5075 2.6772 -3.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6985 -1.0266 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9226 -1.6211 -3.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1024 1.7230 1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0097 0.3173 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2812 0.0904 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 -0.0071 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 -0.8332 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1074 -2.8415 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1852 1.5146 2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3191 2.5425 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1904 -5.0513 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5587 -1.1500 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7545 0.5627 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2238 1.0689 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0427 -2.0393 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6795 0.9097 -3.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9506 0.6114 -3.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9836 -3.9162 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0853 0.6702 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3480 5.6255 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4199 -2.5462 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7226 -5.9466 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4893 3.0367 -3.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 3.3406 -2.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7257 2.7616 -4.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1212 6.0107 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4080 4.9492 3.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5004 0.2694 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1773 -0.8470 -3.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3534 -1.9185 -4.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4782 -2.5210 -2.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2653 -2.0455 -0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8193 2.1850 2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2969 1.3075 2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7505 2.5148 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 29 1 0 0 0 0
2 19 1 0 0 0 0
2 56 1 0 0 0 0
3 23 1 0 0 0 0
3 60 1 0 0 0 0
4 32 1 0 0 0 0
4 40 1 0 0 0 0
5 30 1 0 0 0 0
5 64 1 0 0 0 0
6 31 1 0 0 0 0
6 65 1 0 0 0 0
7 36 1 0 0 0 0
7 41 1 0 0 0 0
8 35 1 0 0 0 0
8 66 1 0 0 0 0
9 39 1 0 0 0 0
9 70 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 44 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 45 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 25 2 0 0 0 0
17 26 1 0 0 0 0
18 23 2 0 0 0 0
18 46 1 0 0 0 0
19 24 2 0 0 0 0
20 27 2 0 0 0 0
20 28 1 0 0 0 0
21 31 1 0 0 0 0
21 47 1 0 0 0 0
22 30 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
24 49 1 0 0 0 0
25 32 1 0 0 0 0
25 50 1 0 0 0 0
26 33 2 0 0 0 0
26 51 1 0 0 0 0
27 36 1 0 0 0 0
27 52 1 0 0 0 0
28 37 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
29 55 1 0 0 0 0
30 34 1 0 0 0 0
31 34 2 0 0 0 0
32 35 2 0 0 0 0
33 35 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
36 39 2 0 0 0 0
37 39 1 0 0 0 0
37 59 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
40 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
41 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,3S)-2-(3,5-dihydroxyphenyl)-1-[(R)-ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol
4.2 InChl
InChI=1S/C32H32O9/c1-4-41-32(17-6-8-24(37)27(12-17)40-3)31-22-14-21(35)15-25(38)30(22)28(16-5-7-23(36)26(11-16)39-2)29(31)18-9-19(33)13-20(34)10-18/h5-15,28-29,31-38H,4H2,1-3H3/t28-,29-,31-,32+/m1/s1
4.3 InChlKey
FBOBYSYFSCKMJM-PAOHXUTNSA-N
4.4 Canonical SMILES
CCOC(C1C(C(C2=C1C=C(C=C2O)O)C3=CC(=C(C=C3)O)OC)C4=CC(=CC(=C4)O)O)C5=CC(=C(C=C5)O)OC
4.5 lsomeric SMILES
CCO[C@H]([C@H]1[C@@H]([C@H](C2=C1C=C(C=C2O)O)C3=CC(=C(C=C3)O)OC)C4=CC(=CC(=C4)O)O)C5=CC(=C(C=C5)O)OC
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
