3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
-2.7063 -0.4539 2.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2275 0.6789 -1.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0074 0.0843 2.6174 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5964 2.6243 0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9204 -0.3185 0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4040 -2.1524 -0.7782 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1786 -0.1585 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6483 2.4713 0.1523 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1841 3.8986 0.6141 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3226 2.6785 -0.9003 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2613 -1.5445 -1.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0150 0.3222 0.3567 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8904 -1.0772 -0.3545 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4137 -1.6701 -0.5019 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6616 -1.5473 0.8870 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7214 1.4816 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9427 1.4348 -1.5234 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5215 0.6053 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1457 0.3859 1.6227 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1081 1.3672 -0.5154 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7397 -1.1224 -1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7003 -0.0754 1.3833 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8310 0.1993 -2.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7217 -2.2935 0.9491 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5229 -3.1902 -0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6405 -0.9919 -1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5531 -3.7602 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1889 -3.9301 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5882 2.7664 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3148 -2.3635 2.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7805 -1.6090 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8969 0.4504 -0.1610 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9055 1.8577 0.4357 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0298 2.7066 -0.1578 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2004 0.5510 -0.7263 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3606 1.9546 -0.1375 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4869 -0.2604 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3912 -1.7958 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2655 -2.1245 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7900 1.3934 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6752 2.4384 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0008 2.3294 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0707 -0.3185 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5781 1.2232 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1441 1.3996 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7591 -1.4175 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4136 -1.9088 -2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2407 0.6009 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9486 0.3130 -3.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6873 0.1559 -3.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 -3.3407 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1905 -3.6783 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3313 0.0266 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2313 -0.9665 -2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2696 -1.5222 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0046 -4.3123 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5267 -4.2616 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4374 -3.6179 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3790 -4.9987 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0272 3.2848 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7813 3.3799 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5565 -2.6763 3.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7590 -1.4278 2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 -3.0992 2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0414 -1.2738 2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9028 0.6137 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0198 1.0298 2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8951 3.5187 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6056 0.4826 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9943 1.8103 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7799 3.0316 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9238 0.5979 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7356 1.8969 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5422 2.5102 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7700 -0.3942 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3117 0.2145 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3892 3.6419 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0057 2.7234 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0904 -2.0447 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 65 1 0 0 0 0
2 20 1 0 0 0 0
2 66 1 0 0 0 0
3 22 1 0 0 0 0
3 67 1 0 0 0 0
4 29 1 0 0 0 0
4 68 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 31 2 0 0 0 0
7 32 1 0 0 0 0
7 35 1 0 0 0 0
8 33 1 0 0 0 0
8 74 1 0 0 0 0
9 34 1 0 0 0 0
9 77 1 0 0 0 0
10 36 1 0 0 0 0
10 78 1 0 0 0 0
11 37 1 0 0 0 0
11 79 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 22 1 0 0 0 0
15 24 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 29 1 0 0 0 0
21 23 1 0 0 0 0
21 46 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
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
25 28 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
32 33 1 0 0 0 0
32 69 1 0 0 0 0
33 34 1 0 0 0 0
33 70 1 0 0 0 0
34 36 1 0 0 0 0
34 71 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,3S,4S,5R,9S,10S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
4.2 InChl
InChI=1S/C26H42O11/c1-23-6-3-7-24(2,22(34)37-21-17(31)16(30)15(29)13(9-27)36-21)19(23)18(32)20(33)25-8-12(4-5-14(23)25)26(35,10-25)11-28/h12-21,27-33,35H,3-11H2,1-2H3/t12-,13-,14+,15-,16+,17-,18+,19+,20+,21+,23+,24-,25-,26-/m1/s1
4.3 InChlKey
DCKNJQNATNEITF-BOOWWGFESA-N
4.4 Canonical SMILES
C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@@H]([C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)O)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)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
