3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
0.2263 2.0344 -2.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4985 0.2216 1.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7929 4.8563 0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6224 -1.1956 3.8190 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5661 -3.0103 -0.4936 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8963 -4.7125 -1.8236 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1389 0.2795 -0.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1703 0.1022 0.0211 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0106 1.6354 0.2331 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5211 -0.2669 0.7143 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4235 2.0939 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 1.0249 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8428 2.2758 -0.8719 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9723 -0.6707 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1489 -1.4430 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6506 1.2358 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 3.3849 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2558 1.7438 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7446 -1.4901 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2672 -0.5718 1.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2878 3.5976 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1496 2.5306 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4204 -1.4024 -1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 -2.5825 0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7269 1.0733 -2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0900 1.9222 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3341 -1.2925 2.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8117 -2.2108 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0073 -2.5012 -1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0515 -3.6813 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1063 -2.1120 1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3228 -3.6406 -1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0318 0.5816 -2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3949 1.4305 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8658 0.7601 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2235 -0.0974 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4412 1.8680 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4061 -0.4452 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 3.3636 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2496 4.2189 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5093 -1.5827 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6761 0.0629 2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2149 2.7167 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2049 -0.5227 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2588 -2.6292 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4967 2.7506 -2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 0.9059 -2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7427 2.4514 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4026 0.5729 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2179 -2.4554 -3.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2951 -4.5661 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9384 -2.6729 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3863 0.0585 -2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0401 1.5732 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7565 4.8248 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9899 -0.5857 4.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2287 -2.9511 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0119 -4.5113 -2.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2945 -0.1572 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 46 1 0 0 0 0
2 16 1 0 0 0 0
2 49 1 0 0 0 0
3 21 1 0 0 0 0
3 55 1 0 0 0 0
4 27 1 0 0 0 0
4 56 1 0 0 0 0
5 28 1 0 0 0 0
5 57 1 0 0 0 0
6 32 1 0 0 0 0
6 58 1 0 0 0 0
7 35 1 0 0 0 0
7 59 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
13 39 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 23 2 0 0 0 0
15 24 1 0 0 0 0
16 22 2 0 0 0 0
17 21 2 0 0 0 0
17 40 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 28 1 0 0 0 0
19 41 1 0 0 0 0
20 27 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
22 43 1 0 0 0 0
23 29 1 0 0 0 0
23 44 1 0 0 0 0
24 30 2 0 0 0 0
24 45 1 0 0 0 0
25 33 1 0 0 0 0
25 47 1 0 0 0 0
26 34 2 0 0 0 0
26 48 1 0 0 0 0
27 31 1 0 0 0 0
28 31 2 0 0 0 0
29 32 2 0 0 0 0
29 50 1 0 0 0 0
30 32 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
33 35 2 0 0 0 0
33 53 1 0 0 0 0
34 35 1 0 0 0 0
34 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1H-indene-4,6-diol
4.2 InChl
InChI=1S/C28H24O7/c29-17-5-1-14(2-6-17)24-25(16-9-19(31)11-20(32)10-16)27(22-12-21(33)13-23(34)26(22)24)28(35)15-3-7-18(30)8-4-15/h1-13,24-25,27-35H/t24-,25-,27-,28+/m0/s1
4.3 InChlKey
PRITZUOAMIVROM-DNZWLJDLSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1[C@H]2[C@@H]([C@H](C3=C2C(=CC(=C3)O)O)[C@@H](C4=CC=C(C=C4)O)O)C5=CC(=CC(=C5)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
