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
-3.8231 -2.2413 1.6525 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8958 0.4837 1.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2682 -3.6801 -1.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9429 1.3250 -0.6272 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2625 -0.6158 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2567 0.1819 0.8439 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7464 -2.0388 -2.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3439 -0.7626 -2.5646 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7679 -0.2577 -0.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7700 2.9513 0.7837 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4268 0.9942 3.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1176 -1.0566 -0.3659 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6171 -1.4322 -0.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8725 -2.2662 0.2270 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0347 -3.4451 -0.2821 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5943 -2.9719 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4300 0.3095 0.2561 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9166 -0.7261 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3360 -2.3196 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5847 0.1130 1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5460 -1.0005 1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6622 -0.8582 0.0711 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2735 -0.9016 -1.3293 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7974 -1.0079 -1.2678 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1851 2.6110 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3856 0.0228 -0.3041 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6578 -0.0148 1.0418 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6459 3.5562 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1485 1.0834 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6379 4.5720 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1778 5.5196 -1.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4250 3.8733 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3480 -1.0017 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1178 -1.1549 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2284 -4.3709 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2658 -3.2591 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9046 -3.4243 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5177 0.4289 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4527 -2.2591 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9072 -1.5021 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8028 -3.2494 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2409 -3.0560 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1493 0.5861 2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6990 -2.0674 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9307 -0.4462 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6807 -4.4038 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8125 -1.8252 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9729 -0.0190 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1086 -2.0225 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3169 1.0235 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8065 -0.9807 1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5073 4.0683 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1781 2.9766 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2158 0.9793 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9604 2.0741 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1263 5.1650 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9999 -2.8343 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0695 0.1270 -2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8390 -1.1383 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6697 4.9759 -2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0313 6.0498 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4838 6.2703 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0790 3.2298 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3023 4.6080 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7159 3.2538 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7518 1.7042 3.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 42 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 46 1 0 0 0 0
4 17 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 22 1 0 0 0 0
6 27 1 0 0 0 0
7 23 1 0 0 0 0
7 57 1 0 0 0 0
8 24 1 0 0 0 0
8 58 1 0 0 0 0
9 26 1 0 0 0 0
9 59 1 0 0 0 0
10 25 2 0 0 0 0
11 29 1 0 0 0 0
11 66 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
4.2 InChl
InChI=1S/C21H34O11/c1-9(2)4-14(24)32-19-15-11(5-13(23)21(15,3)28)10(7-29-19)8-30-20-18(27)17(26)16(25)12(6-22)31-20/h7,9,11-13,15-20,22-23,25-28H,4-6,8H2,1-3H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-/m1/s1
4.3 InChlKey
LANCLZFYVLANQS-RHMPUOGUSA-N
4.4 Canonical SMILES
CC(C)CC(=O)OC1C2C(CC(C2(C)O)O)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(C)O)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)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 |
| 川射干 |
Iridis Tectori Rhizoma |
- |
| 当归 |
root of Chinese Angelica |
Radix Angelicae sinensis |
| 缬草 |
Common Valeriana Equivalent plant: Valeriana offic |
Valeriana officinalis |
| 蜘蛛香 |
Jatamans Valeriana |
Valeriana jatamansii [Syn. Valeriana wallichii ] |
7. 相关靶点
8. 相关疾病
