3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
3.0733 -0.0606 -0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 0.1961 2.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8223 -1.9446 2.2434 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3572 -1.4553 -0.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2812 0.2326 -3.4210 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6321 3.1175 0.5372 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7968 -1.5480 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8528 1.6455 0.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7144 -2.2663 -0.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7713 -2.2102 -0.3808 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4309 0.4754 -0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0908 -0.4632 1.4389 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5681 -0.8566 1.3528 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7089 0.4919 0.2975 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9425 -1.3059 -0.0594 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4790 -0.2806 -1.0961 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2189 0.7711 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7437 -0.7576 -2.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3126 -0.2786 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7582 2.0820 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0579 -0.0071 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5234 1.3017 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6112 2.3482 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0371 -1.0933 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4557 -0.7045 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7818 0.6448 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4588 -1.6664 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0977 3.7461 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1222 1.0361 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7960 -1.2694 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1275 0.0792 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5064 -1.3845 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2671 1.4259 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2170 -0.0336 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4892 -2.2871 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9973 0.6782 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2058 -1.6860 -2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8089 -0.9131 -2.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4019 1.0016 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5582 -1.6573 3.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5538 -1.9672 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9671 3.3712 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3349 0.3716 -3.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0728 -2.1854 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2067 -2.7186 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5329 3.0158 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8694 4.4707 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2767 4.2783 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3772 2.0881 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3580 -3.0871 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4695 1.4417 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 39 1 0 0 0 0
3 13 1 0 0 0 0
3 40 1 0 0 0 0
4 15 1 0 0 0 0
4 41 1 0 0 0 0
5 18 1 0 0 0 0
5 43 1 0 0 0 0
6 20 1 0 0 0 0
6 28 1 0 0 0 0
7 19 1 0 0 0 0
7 44 1 0 0 0 0
8 22 1 0 0 0 0
8 26 1 0 0 0 0
9 24 2 0 0 0 0
10 30 1 0 0 0 0
10 50 1 0 0 0 0
11 31 1 0 0 0 0
11 51 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 29 2 0 0 0 0
27 30 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 31 1 0 0 0 0
29 49 1 0 0 0 0
30 31 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,6,7-trihydroxy-3-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
4.2 InChl
InChI=1S/C20H20O11/c1-29-10-4-11-13(15(24)6-2-7(22)8(23)3-9(6)30-11)17(26)14(10)20-19(28)18(27)16(25)12(5-21)31-20/h2-4,12,16,18-23,25-28H,5H2,1H3/t12-,16-,18+,19-,20+/m1/s1
4.3 InChlKey
HDPSXKXQSOVYLL-PQSJUMPYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)OC3=CC(=C(C=C3C2=O)O)O)O)C4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
COC1=C(C(=C2C(=C1)OC3=CC(=C(C=C3C2=O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)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 |
| 大一枝箭 |
- |
- |
| 杧果树皮 |
Mango Bark |
Mangifera indica |
| 石蒜 |
Shorttube Lycoris Equivalent plant: Lycoris chinen |
Lycoris radiata [Syn. Amaryllis radiata] |
7. 相关靶点
8. 相关疾病
