3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 83 0 1 0 0 0 0 0999 V2000
0.1808 0.5454 -0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2970 -1.3754 0.7424 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9420 -0.2758 -1.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8607 -0.7235 -1.1852 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0487 -1.9749 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 0.8126 -2.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9159 -0.5118 3.7497 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0005 -0.0979 3.2492 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3522 3.5935 -1.4011 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0855 -4.1371 0.7975 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3943 -1.6209 -3.2348 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5045 0.7405 0.7569 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7341 1.4001 0.6265 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1516 0.0340 0.8365 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4773 2.2905 0.6506 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3240 0.2850 -0.4786 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8820 0.8193 2.0443 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7713 0.2383 -0.6174 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0220 1.5188 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1069 2.8248 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9181 1.2482 -1.6151 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2783 3.0076 1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5857 -0.4663 0.4711 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1649 -1.1997 -0.8077 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4973 0.2289 2.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5530 2.5127 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8733 -0.3187 2.3249 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8074 -1.8069 -0.5170 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3137 -0.0342 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7812 0.5083 -1.7275 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0493 -0.3285 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7728 2.8771 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1546 -3.2885 -0.4316 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0487 1.4868 -2.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1334 0.0391 -3.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5188 -3.2260 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7691 0.9352 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 -1.5581 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0494 -0.8725 -2.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1709 -4.1300 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0778 0.4403 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3827 0.4623 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0073 1.6188 2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7206 1.9886 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7152 2.2234 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8027 3.4933 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0435 3.2107 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4734 4.0896 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2335 2.7596 2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3365 -1.5378 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4763 -1.3937 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5340 -1.2697 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0665 -1.6087 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5485 1.0233 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9953 -0.5880 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1032 1.5531 -1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8305 2.6746 2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8168 3.9637 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6736 2.4671 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2885 -3.7037 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3207 0.5590 -3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7451 2.1979 -3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9405 1.8911 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 0.8692 -3.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8260 -0.5037 -3.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5581 1.4635 -2.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7259 1.0570 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1919 1.8419 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9693 0.8966 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8932 -1.4798 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9741 -1.6864 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4472 -2.4686 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0318 -0.7968 4.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1492 -3.8499 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4539 -5.1875 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1591 -4.0334 -0.0441 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 28 1 0 0 0 0
3 30 1 0 0 0 0
3 31 1 0 0 0 0
4 18 1 0 0 0 0
4 39 1 0 0 0 0
5 24 1 0 0 0 0
5 36 1 0 0 0 0
6 21 1 0 0 0 0
6 66 1 0 0 0 0
7 27 1 0 0 0 0
7 73 1 0 0 0 0
8 25 2 0 0 0 0
9 26 2 0 0 0 0
10 36 2 0 0 0 0
11 39 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 25 1 0 0 0 0
15 22 1 0 0 0 0
15 26 1 0 0 0 0
15 32 1 0 0 0 0
16 21 1 0 0 0 0
16 24 1 0 0 0 0
16 42 1 0 0 0 0
17 25 1 0 0 0 0
17 27 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
18 30 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 26 1 0 0 0 0
21 34 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 29 1 0 0 0 0
23 31 1 0 0 0 0
23 50 1 0 0 0 0
24 28 1 0 0 0 0
24 51 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 33 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 35 1 0 0 0 0
30 56 1 0 0 0 0
31 37 1 0 0 0 0
31 38 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 36 1 0 0 0 0
33 40 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
35 39 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,22S,23R,25S,29S)-12,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone
4.2 InChl
InChI=1S/C29H36O11/c1-11-18-19(36-22(11)33)17-20-25(4,23(34)26(17,5)35)6-7-27-10-28-13(24(2,3)37-14(28)9-15(31)38-28)8-12(30)16(27)21(32)29(20,39-18)40-27/h11-14,16-20,30,35H,6-10H2,1-5H3/t11-,12-,13-,14+,16-,17+,18+,19+,20-,25-,26+,27-,28+,29-/m0/s1
4.3 InChlKey
ZFXZLDAKWUSRFA-OYMUWRRYSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@H]4[C@](CC[C@]56C[C@@]78[C@@H](C[C@@H]([C@H]5C(=O)[C@@]4(O2)O6)O)C(O[C@@H]7CC(=O)O8)(C)C)(C(=O)[C@]3(C)O)C)OC1=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
