3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 0 0 0 0 0 0999 V2000
-1.8574 -0.5445 -0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 -3.5225 -1.3362 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9435 -2.9587 -1.3268 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 2.4313 0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3504 4.0134 1.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6454 2.2384 0.1555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7921 -0.0619 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4233 0.2194 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2347 -1.3207 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4994 -0.7469 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5302 1.7347 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3394 0.6803 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0729 1.5377 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8254 0.9379 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3156 -2.2908 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0503 -2.0053 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6959 -1.6451 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7255 0.8454 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0953 2.9536 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6093 -0.2748 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2944 2.0608 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3181 1.7811 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4806 3.1126 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1744 -2.2265 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2570 2.7465 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0446 -1.1667 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3897 -2.1033 1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3082 -2.4869 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7023 3.5521 -2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9493 3.1051 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8015 -2.7124 2.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4733 -1.3134 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7399 -3.3182 1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1901 -3.2519 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5045 1.5438 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6877 0.4366 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9132 -2.3719 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2828 -0.7807 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4958 0.1098 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0827 -0.8457 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 1.5816 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9285 4.0576 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4466 -2.8349 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1776 -0.6703 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5622 -3.7605 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4496 -3.7609 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4067 3.7920 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1031 1.3877 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7726 3.4086 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5142 4.6172 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1687 3.2580 -2.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7718 4.1594 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0293 2.9543 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6226 2.5188 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9760 -3.2598 3.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6282 -3.4149 2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1225 -1.9327 3.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2979 -1.1416 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5979 -0.3433 1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4262 -1.8514 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7940 -2.7222 2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7304 -3.7486 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0288 -4.1325 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1735 -2.6228 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2829 -3.8648 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0504 -3.9206 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 15 1 0 0 0 0
2 45 1 0 0 0 0
3 16 1 0 0 0 0
3 46 1 0 0 0 0
4 13 2 0 0 0 0
5 19 1 0 0 0 0
5 47 1 0 0 0 0
6 21 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 19 2 0 0 0 0
12 18 2 0 0 0 0
14 22 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 2 0 0 0 0
17 24 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
20 26 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
22 25 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 27 2 0 0 0 0
24 43 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4,6,8-tetrahydroxy-1,2,5-tris(3-methylbut-2-enyl)xanthen-9-one
4.2 InChl
InChI=1S/C28H32O6/c1-14(2)7-10-17-18(11-8-15(3)4)24(31)26(33)28-22(17)25(32)23-21(30)13-20(29)19(27(23)34-28)12-9-16(5)6/h7-9,13,29-31,33H,10-12H2,1-6H3
4.3 InChlKey
HAHRYXGQWSJKPI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C(=C3CC=C(C)C)CC=C(C)C)O)O)C
4.5 lsomeric SMILES
-
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 |
| 大叶藤黄 |
Yellowjuice Garcinia |
Garcinia xanthochymus |
7. 相关靶点
8. 相关疾病
