3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 68 0 1 0 0 0 0 0999 V2000
-2.6308 0.9588 1.3753 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4114 -0.2529 -0.8936 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3102 -0.4805 -2.4579 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4795 -2.8854 -0.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5537 -5.0902 -1.3167 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6253 -3.5867 -1.7966 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5503 0.6405 -3.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6477 3.2315 0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8483 -0.8456 5.3100 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9774 3.6505 1.3282 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7790 5.0304 -1.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -0.2960 -0.2624 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9443 -0.2831 1.1401 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5130 -1.5650 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8463 -1.5013 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3837 -0.0693 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8302 -0.2737 -0.6721 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5520 -2.6762 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9278 -0.4338 2.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5324 0.7570 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5276 -1.1927 -1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1548 -2.8022 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5805 1.2400 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9697 -2.5853 -1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 -3.9161 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4429 -3.9750 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3520 1.1438 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5415 1.0878 -1.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0441 -1.4852 3.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1170 0.4801 2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6210 2.0841 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5904 1.9154 -1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6276 2.4169 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 1.7564 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2520 1.8358 -1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1102 -1.6237 4.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0511 0.3418 3.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9374 -0.7102 4.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4122 3.0625 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 3.1417 -2.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3123 3.7551 -0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6606 0.5918 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 -1.0672 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0018 -0.6422 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6054 -1.2212 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3632 -0.8885 -2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9495 -4.9360 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8539 -2.2052 3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2179 1.3110 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6542 2.4755 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3744 2.1730 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0130 1.2244 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7927 1.3800 -2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2038 -2.4454 4.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8621 1.0607 3.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 -3.8199 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 -5.8297 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6457 3.6708 -3.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8329 0.0050 -3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2532 3.3561 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 -0.1288 5.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2533 4.5506 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6257 5.3491 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 16 2 0 0 0 0
4 22 1 0 0 0 0
4 56 1 0 0 0 0
5 25 1 0 0 0 0
5 57 1 0 0 0 0
6 24 2 0 0 0 0
7 28 1 0 0 0 0
7 59 1 0 0 0 0
8 33 1 0 0 0 0
8 60 1 0 0 0 0
9 38 1 0 0 0 0
9 61 1 0 0 0 0
10 39 1 0 0 0 0
10 62 1 0 0 0 0
11 41 1 0 0 0 0
11 63 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
13 19 1 0 0 0 0
13 43 1 0 0 0 0
14 15 2 0 0 0 0
14 22 1 0 0 0 0
15 18 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 27 1 0 0 0 0
17 44 1 0 0 0 0
18 24 1 0 0 0 0
18 25 2 0 0 0 0
19 29 2 0 0 0 0
19 30 1 0 0 0 0
20 23 1 0 0 0 0
20 28 2 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 26 2 0 0 0 0
23 31 2 0 0 0 0
25 26 1 0 0 0 0
26 47 1 0 0 0 0
27 34 2 0 0 0 0
27 35 1 0 0 0 0
28 32 1 0 0 0 0
29 36 1 0 0 0 0
29 48 1 0 0 0 0
30 37 2 0 0 0 0
30 49 1 0 0 0 0
31 33 1 0 0 0 0
31 50 1 0 0 0 0
32 33 2 0 0 0 0
32 51 1 0 0 0 0
34 39 1 0 0 0 0
34 52 1 0 0 0 0
35 40 2 0 0 0 0
35 53 1 0 0 0 0
36 38 2 0 0 0 0
36 54 1 0 0 0 0
37 38 1 0 0 0 0
37 55 1 0 0 0 0
39 41 2 0 0 0 0
40 41 1 0 0 0 0
40 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C30H22O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-10,22,27,29,31-37H,11H2/t22-,27-,29+/m0/s1
4.3 InChlKey
IMIXFUXOSFSXPC-DETITRACSA-N
4.4 Canonical SMILES
C1C(OC2=C(C(=CC(=C2C1=O)O)O)C3C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC(=C(C=C6)O)O
4.5 lsomeric SMILES
C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC(=C(C=C6)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 山竹子 |
Manyflower Garcinia |
Garcinia multiflora |
| 天山竹子 |
Dulcin Garcinia |
Garcinia dulcis |
7. 相关靶点
8. 相关疾病
