3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
3.3348 -0.7896 0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0920 1.0570 0.7835 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8401 1.3441 0.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7362 -1.1388 -1.2285 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2538 2.7466 0.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3138 -1.1845 1.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6127 1.7283 -1.7956 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1093 -3.3065 -0.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4450 3.2911 0.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6566 0.8385 -0.3717 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7198 -0.6886 -0.3366 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4286 1.3588 0.3755 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3779 -1.2974 -0.7501 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1617 0.6189 -0.0537 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7472 -0.3351 -1.1569 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3797 -1.3200 -0.0191 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0171 -0.8791 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6117 0.3018 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 0.9149 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5787 0.2942 1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6475 0.7127 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2447 0.9143 1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9563 -0.8959 1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1876 -1.4911 1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3800 -2.8164 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8745 0.4114 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7627 -1.0117 -2.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9948 2.1797 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0634 -1.5576 2.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 1.2087 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9986 -1.0187 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5784 1.2736 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1388 -1.0531 -1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9051 0.8648 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7080 0.1554 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3693 -2.3636 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0266 0.7281 2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2897 2.0098 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4998 -2.4108 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5543 -3.1235 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1376 -3.2807 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9797 -0.6729 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6394 0.6124 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5236 -1.7981 -2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9884 -0.2870 -3.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7926 -1.4626 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9134 2.2653 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3913 2.2581 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6006 0.9851 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4937 -0.8568 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1200 2.8437 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9613 -0.9382 3.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4746 -2.5202 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0766 -1.7708 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1856 -1.4436 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4443 -2.8837 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1638 4.0944 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 10 1 0 0 0 0
3 49 1 0 0 0 0
4 11 1 0 0 0 0
4 50 1 0 0 0 0
5 12 1 0 0 0 0
5 51 1 0 0 0 0
6 16 1 0 0 0 0
6 55 1 0 0 0 0
7 21 2 0 0 0 0
8 25 1 0 0 0 0
8 56 1 0 0 0 0
9 28 1 0 0 0 0
9 57 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 25 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
15 27 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 28 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
22 26 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 29 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-3-hydroxy-7-(hydroxymethyl)-2,5-dimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one
4.2 InChl
InChI=1S/C20H28O9/c1-8-5-11-14(16(24)9(2)15(11)23)12(6-21)10(8)3-4-28-20-19(27)18(26)17(25)13(7-22)29-20/h5,9,13,15,17-23,25-27H,3-4,6-7H2,1-2H3/t9-,13+,15-,17+,18-,19+,20+/m0/s1
4.3 InChlKey
QUCQWGWEDCGWFJ-NLKQLHMRSA-N
4.4 Canonical SMILES
CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCOC3C(C(C(C(O3)CO)O)O)O)CO)O
4.5 lsomeric SMILES
C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)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 |
| 变异凤尾蕨 |
Unequal Brake |
Pteris inaequalis |
| 金钗凤尾蕨 |
Faurie’s Brake |
Pteris fauriei [Syn. Pteris fauriei var. minor ] |
7. 相关靶点
8. 相关疾病
