3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-0.3279 -0.5364 2.2126 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6911 0.4500 -1.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8551 -0.7994 0.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1035 1.1061 0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9655 1.8544 0.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1039 -2.4075 0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6116 -1.0093 0.4892 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5751 1.5931 -0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9068 3.6785 -0.7773 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4666 -1.5839 -0.8072 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9482 -0.7530 0.4236 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5067 -1.0961 0.8969 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2587 -3.0908 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9958 -1.3078 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2302 0.7641 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3632 -2.6186 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8251 -3.4366 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2931 0.1835 -1.1245 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6840 0.9627 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 -1.2269 -2.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6310 -0.5321 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5992 1.6844 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8883 1.3763 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9704 -0.2949 -0.0380 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4931 2.5862 1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2202 -1.0318 0.4397 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4857 -0.4522 -0.1908 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1915 1.6790 -0.5375 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5170 1.0718 -0.0677 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1506 3.1872 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5922 -1.0610 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5399 -3.6851 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9286 -3.4071 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5398 -1.6961 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4088 -1.8561 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6376 1.1989 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9418 1.2880 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9541 -2.9322 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6675 -2.8917 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7749 -4.5025 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1383 -3.2925 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 0.5511 -2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7221 -0.1489 -2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3509 -1.6504 -2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7784 -1.6326 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5262 0.5536 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6546 -0.9776 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0364 -0.8706 2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8149 -0.4848 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8441 3.5897 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4644 2.6781 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1044 2.2126 2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 -0.9997 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5789 -0.7609 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0307 1.4921 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7217 1.3534 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 3.6967 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2259 3.4247 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0326 -2.4586 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5682 -0.7350 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3984 1.3538 -1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9003 4.6381 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 48 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 23 2 0 0 0 0
6 26 1 0 0 0 0
6 59 1 0 0 0 0
7 27 1 0 0 0 0
7 60 1 0 0 0 0
8 29 1 0 0 0 0
8 61 1 0 0 0 0
9 30 1 0 0 0 0
9 62 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 22 2 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
27 29 1 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,5S,8aS,9aR)-5-hydroxy-3,8a-dimethyl-5-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C21H32O9/c1-10-11-6-14-20(2,7-12(11)29-18(10)26)4-3-5-21(14,27)9-28-19-17(25)16(24)15(23)13(8-22)30-19/h12-17,19,22-25,27H,3-9H2,1-2H3/t12-,13+,14+,15+,16-,17+,19+,20+,21-/m1/s1
4.3 InChlKey
IYNKLNZIARHEHE-VGTRYFNESA-N
4.4 Canonical SMILES
CC1=C2C[C@H]3[C@@](CCC[C@]3(CO[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)(C[C@H]2OC1=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
7. 相关靶点
8. 相关疾病
