3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
1.6276 -0.3104 0.6184 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5320 2.2235 -1.8174 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2046 2.3922 -2.0367 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4955 -1.0871 0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6109 1.8324 -1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9181 -1.3832 2.3188 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8405 0.7649 0.0825 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2881 1.1266 -1.3347 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5714 0.2751 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7457 1.5311 -1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 0.9173 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9266 -0.8246 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8520 0.4599 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2443 -1.2821 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5842 0.8003 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9780 -0.0898 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2069 -0.6399 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8691 1.1606 1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6046 -2.4599 -1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9708 0.9750 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 -0.8336 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1514 -0.6640 1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7514 0.2420 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7984 2.0309 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7966 -3.7215 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6326 3.3204 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8680 -4.6313 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6034 4.1304 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4024 4.0748 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1302 -5.8714 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4337 -4.4588 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9338 1.6333 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2066 0.2934 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 1.7691 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1783 -1.3331 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4581 0.4373 2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3793 1.7445 2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5381 -2.2491 -2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8760 -2.6072 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2963 -1.5375 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7935 2.3760 -2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8312 0.3706 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7133 1.5408 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8200 -3.8993 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0500 -0.6174 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9732 2.2874 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4744 3.5366 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1237 4.4982 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9635 4.9879 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7750 3.5643 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6944 5.0257 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7816 4.2999 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1827 -5.9460 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5285 -5.8656 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8797 -6.7656 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2613 -3.6760 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0664 -5.3884 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1882 -4.2380 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3404 -1.9595 2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 41 1 0 0 0 0
3 10 2 0 0 0 0
4 17 1 0 0 0 0
4 45 1 0 0 0 0
5 20 1 0 0 0 0
5 46 1 0 0 0 0
6 22 1 0 0 0 0
6 59 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 2 0 0 0 0
12 35 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 21 2 0 0 0 0
18 24 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 25 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H28O6/c1-13(2)5-7-15-9-17(10-16(22(15)28)8-6-14(3)4)25-24(30)23(29)21-19(27)11-18(26)12-20(21)31-25/h5-6,9-12,24-28,30H,7-8H2,1-4H3/t24-,25+/m0/s1
4.3 InChlKey
HWOOKQWPXZROBV-LOSJGSFVSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)C
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
