3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-0.7748 -0.4432 0.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8493 -1.6607 -1.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4489 -2.5203 1.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3440 -3.9046 -0.9942 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0640 -5.0990 -0.6422 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3144 1.7236 -2.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8683 4.2480 0.9492 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4613 0.7414 0.3844 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8334 -0.1952 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3084 -1.4837 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 -0.4189 -0.3182 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0117 -1.5742 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7646 -1.6808 -0.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4911 -2.7857 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4865 1.6742 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9072 -2.8874 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4103 1.5084 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1520 -2.5915 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7039 0.8356 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3527 -3.8958 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6763 -3.7936 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2288 2.5476 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4927 2.4544 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8623 1.8434 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2719 0.9726 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3057 1.3442 -1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4288 2.3317 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5904 2.9903 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9999 2.1195 1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1591 3.1284 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3083 1.1374 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9983 3.3337 -1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0393 0.1126 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 0.3158 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5874 -0.4408 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5438 -0.3624 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1491 -1.8071 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1994 1.0762 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9887 2.3187 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3313 -4.6589 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6981 3.4612 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0849 1.9576 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 3.2557 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2129 2.9403 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1493 0.2049 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4034 -2.4379 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 1.8849 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9581 0.6655 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7149 3.7776 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8764 -3.3824 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4379 2.2229 2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9934 -5.0549 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2454 1.4464 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8426 0.3828 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5465 0.6496 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1567 2.8670 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9591 3.7105 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3387 4.1954 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5221 2.5203 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8769 4.8396 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 46 1 0 0 0 0
3 18 1 0 0 0 0
3 50 1 0 0 0 0
4 16 2 0 0 0 0
5 20 1 0 0 0 0
5 52 1 0 0 0 0
6 24 1 0 0 0 0
6 59 1 0 0 0 0
7 30 1 0 0 0 0
7 60 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 2 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 22 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 23 1 0 0 0 0
17 26 2 0 0 0 0
18 21 2 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 21 1 0 0 0 0
21 40 1 0 0 0 0
22 27 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 28 1 0 0 0 0
25 29 2 0 0 0 0
25 45 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H28O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,23,25-29,31H,3,6,9H2,1-2,4H3/t14?,23-,25+/m0/s1
4.3 InChlKey
ZJRPDIPXWGIHRB-SBCNVUAESA-N
4.4 Canonical SMILES
CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)C(C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C
4.5 lsomeric SMILES
CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)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
