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
3.3918 -0.6478 -0.5244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7377 -2.3628 1.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0021 0.5031 0.7847 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3215 -0.1039 1.3267 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3624 -3.4210 -0.3055 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1493 -5.2782 -0.3996 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8924 -0.0676 -1.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8699 1.8516 -3.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7041 3.6333 -1.1395 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 -4.0848 1.5970 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2843 0.2829 0.2601 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6285 4.2256 1.2607 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1823 4.3525 0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9250 -1.8095 -1.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 -1.6544 0.3248 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9917 -3.0206 -0.3443 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1675 -4.0853 0.3800 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7763 -0.4460 -0.2632 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3718 -1.3173 0.5767 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4855 -0.0120 -1.5446 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7318 -3.6033 0.6010 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0797 1.4092 -1.9390 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2621 2.3753 -0.7679 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5568 1.8290 0.4813 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0780 -4.5997 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8330 2.6850 1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2264 0.6861 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9980 0.1089 0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3332 2.0701 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1159 0.9183 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0114 2.3025 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2015 1.1329 -0.4460 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7857 2.8829 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5079 2.3954 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2225 3.1370 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4641 0.3460 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8442 0.0870 -2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2459 -0.1183 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0079 -0.6373 -2.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4094 -0.8426 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7904 -1.1020 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3643 -1.6507 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7160 -2.9591 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 -4.3266 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2591 -1.3615 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8840 -1.1828 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2668 -0.6945 -2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2135 -3.4549 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0364 1.4216 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3295 2.5345 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4709 1.8147 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 -4.7457 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1529 -5.5705 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3324 2.2609 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9042 2.7067 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4817 3.7120 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4226 -4.2941 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 -5.0752 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1237 -0.9948 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8041 1.8008 -2.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7498 3.5099 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 -3.2225 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1342 -0.9621 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2899 2.5142 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7322 1.4079 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9513 2.1777 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1867 3.0483 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2452 0.4424 -2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9603 0.0630 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4480 4.6938 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2936 -0.8329 -3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0135 -1.2045 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0343 -1.8947 -2.4635 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 57 1 0 0 0 0
6 17 1 0 0 0 0
6 58 1 0 0 0 0
7 20 1 0 0 0 0
7 59 1 0 0 0 0
8 22 1 0 0 0 0
8 60 1 0 0 0 0
9 23 1 0 0 0 0
9 61 1 0 0 0 0
10 25 1 0 0 0 0
10 62 1 0 0 0 0
11 30 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 70 1 0 0 0 0
13 35 2 0 0 0 0
14 41 1 0 0 0 0
14 73 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 63 1 0 0 0 0
29 33 1 0 0 0 0
29 64 1 0 0 0 0
30 31 1 0 0 0 0
31 33 2 0 0 0 0
31 35 1 0 0 0 0
32 34 1 0 0 0 0
32 36 1 0 0 0 0
32 65 1 0 0 0 0
34 35 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 68 1 0 0 0 0
38 40 2 0 0 0 0
38 69 1 0 0 0 0
39 41 2 0 0 0 0
39 71 1 0 0 0 0
40 41 1 0 0 0 0
40 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16+,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
4.3 InChlKey
DFPMSGMNTNDNHN-VVEPWVCASA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)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=CC(=C4C(=O)C[C@@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)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
