3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
-0.9819 -1.5940 -0.2777 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5661 -1.0185 -0.9293 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0964 2.2035 1.5644 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 1.8891 1.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6619 -2.4674 -0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7004 0.0183 1.9888 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4013 -1.6006 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6631 1.1725 0.5250 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5728 0.7260 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9922 0.4592 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0995 -0.8247 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5816 -0.6507 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2106 1.1970 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5696 2.2612 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4961 0.2110 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3670 -2.6195 -1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6369 -2.3555 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5188 1.6940 -1.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2727 -1.1064 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5466 0.6999 1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0498 1.7545 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8076 0.6176 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3367 -1.9992 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 0.7426 -2.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8314 0.9671 -2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8721 -0.2742 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6369 -1.5809 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2334 0.1581 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0999 0.7670 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6050 0.4762 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4019 1.1116 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8469 -1.0348 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6204 1.6281 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4151 2.9566 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3209 2.8831 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2226 -2.1202 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5657 -3.3572 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3052 -3.1837 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6175 -2.8455 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8752 -3.1277 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6071 -1.6846 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4200 2.5448 -2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5302 0.3148 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1727 0.0618 2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6923 1.7017 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1459 1.7794 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7146 2.7722 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7223 1.5102 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1432 -3.0189 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9055 0.8461 -3.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5942 1.0637 -1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4424 -0.3202 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6872 1.4381 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0183 1.1012 -3.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8034 -0.1143 -2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2489 2.3007 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9287 1.8500 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7357 0.3918 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9676 0.8939 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3053 -3.3204 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0915 0.7123 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4737 0.9215 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2533 2.1963 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4467 -1.5131 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9202 -1.2510 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3902 -1.5135 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 22 1 0 0 0 0
4 56 1 0 0 0 0
5 27 1 0 0 0 0
5 60 1 0 0 0 0
6 28 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 2 0 0 0 0
15 22 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 26 2 0 0 0 0
23 27 2 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 59 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9R)-6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-(2-methylpropyl)-9H-xanthene-1,3-dione
4.2 InChl
InChI=1S/C26H34O6/c1-12(2)9-14-18-17(11-16(28)20(21(18)29)15(27)10-13(3)4)32-23-19(14)22(30)25(5,6)24(31)26(23,7)8/h11-14,28-29H,9-10H2,1-8H3/t14-/m1/s1
4.3 InChlKey
TYDBFNAOFZIICW-CQSZACIVSA-N
4.4 Canonical SMILES
CC(C)CC1C2=C(C=C(C(=C2O)C(=O)CC(C)C)O)OC3=C1C(=O)C(C(=O)C3(C)C)(C)C
4.5 lsomeric SMILES
CC(C)C[C@@H]1C2=C(C=C(C(=C2O)C(=O)CC(C)C)O)OC3=C1C(=O)C(C(=O)C3(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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 桃金娘 |
Rosemyrtle |
Rhodomyrtus tomentosa |
7. 相关靶点
8. 相关疾病
