3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 83 0 1 0 0 0 0 0999 V2000
-2.5196 -0.3460 -0.6261 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0688 -0.2588 -0.7182 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6230 -1.9937 1.0254 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 -2.2685 0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3724 0.8798 0.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1086 1.6248 -2.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4689 -1.7335 1.0404 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1690 -0.3146 -0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8295 2.1488 -1.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5314 -1.9469 1.4002 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0189 0.4659 -2.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6061 1.8726 -1.6274 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5167 -3.2625 -1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3535 0.1154 -0.5015 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4032 1.0608 -1.2376 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6157 -0.6949 0.5618 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8320 0.0095 0.0248 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1612 0.3062 -1.7254 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1895 0.8757 -1.0594 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0616 -1.2942 0.2216 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6852 1.0286 -0.8074 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3484 -1.3298 -0.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5637 -1.0317 0.3739 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1324 1.2376 -2.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9860 1.7853 -1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2680 -2.0597 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4353 -1.4888 1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 -2.1996 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0141 -0.7922 3.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9501 -1.5587 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5712 0.6041 2.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7152 -2.7006 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6703 -2.7706 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5172 1.5623 2.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1240 2.9321 1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0664 3.9009 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6655 5.2788 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8705 -3.8981 -2.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3893 6.2544 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8713 -0.5452 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1153 1.8853 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3851 -0.0666 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9135 0.5618 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3705 0.4291 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4321 -0.4552 -2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2434 -1.9809 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4974 1.5688 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6309 -2.0897 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3995 -0.4789 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7756 1.9764 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5453 1.7552 -3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0840 1.2512 -2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 2.7970 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8083 -1.4169 3.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2527 -0.7144 3.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9426 1.4898 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3308 0.9048 -2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6950 -2.3085 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1316 -0.7955 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6383 2.5705 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3727 -1.3561 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5947 -1.1266 2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9823 1.0213 3.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3998 0.5394 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 -3.2525 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3008 1.6726 2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0862 1.1592 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9257 2.8199 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5776 3.3466 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3898 1.0729 -3.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1900 2.3994 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7449 3.9959 2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3741 3.4972 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1226 5.6795 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4599 5.1929 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6581 -4.2881 -2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2907 -3.1835 -2.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2719 -4.7565 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8465 5.8979 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1813 6.3884 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0612 7.2323 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 22 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 23 1 0 0 0 0
4 28 1 0 0 0 0
5 14 1 0 0 0 0
5 56 1 0 0 0 0
6 15 1 0 0 0 0
6 57 1 0 0 0 0
7 16 1 0 0 0 0
7 58 1 0 0 0 0
8 17 1 0 0 0 0
8 59 1 0 0 0 0
9 19 1 0 0 0 0
9 60 1 0 0 0 0
10 20 1 0 0 0 0
10 61 1 0 0 0 0
11 24 1 0 0 0 0
11 70 1 0 0 0 0
12 25 1 0 0 0 0
12 71 1 0 0 0 0
13 32 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
18 24 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 2 0 0 0 0
26 32 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 30 2 0 0 0 0
28 33 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 62 1 0 0 0 0
31 34 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 33 2 0 0 0 0
33 65 1 0 0 0 0
34 35 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 36 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 37 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
37 39 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
39 79 1 0 0 0 0
39 80 1 0 0 0 0
39 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[3-heptyl-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C26H42O13/c1-3-4-5-6-7-8-13-9-14(36-25-22(33)20(31)18(29)16(11-27)37-25)10-15(35-2)24(13)39-26-23(34)21(32)19(30)17(12-28)38-26/h9-10,16-23,25-34H,3-8,11-12H2,1-2H3/t16-,17-,18-,19-,20+,21+,22-,23-,25-,26+/m1/s1
4.3 InChlKey
UBVQOVVLGLJJDZ-RLEPLBAVSA-N
4.4 Canonical SMILES
CCCCCCCC1=C(C(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
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
