3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 57 0 1 0 0 0 0 0999 V2000
2.9553 3.1165 -0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5150 2.0290 1.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2911 3.7623 0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3823 0.4027 -0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0958 1.7922 -0.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5453 1.7488 -0.1818 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7384 0.9608 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2594 1.6053 0.6558 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5414 -0.5542 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2481 -1.2311 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2582 -2.7610 -0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0210 2.3626 0.1383 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1553 -3.3836 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7474 -3.1499 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3011 -3.9249 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 -3.8948 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4075 1.8749 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3205 -2.5067 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5461 -1.7698 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2518 -0.4217 0.6656 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8644 2.2136 -1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9142 1.4674 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4936 0.2615 2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3503 1.4328 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0083 1.3613 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6178 1.1538 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 0.5434 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7446 -0.7694 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4595 -0.9813 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0150 -0.9277 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2895 -0.8876 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2308 -3.0886 -0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1826 -3.1653 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7871 2.2291 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2174 -3.0130 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3420 -4.4640 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5137 -2.0805 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7118 -3.4665 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0074 -4.9754 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3381 -3.5431 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3690 -4.5090 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6524 -4.3803 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2606 0.7914 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 2.3482 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6985 -1.9046 -1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2869 -2.6300 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1410 -2.3997 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5758 -1.5937 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2032 -0.5800 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 1.9682 -2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0396 3.2862 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7175 3.1718 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7186 1.8419 2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5335 4.2176 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9987 1.2233 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5456 0.4747 2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1109 -0.3604 2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 52 1 0 0 0 0
2 8 1 0 0 0 0
2 53 1 0 0 0 0
3 12 1 0 0 0 0
3 54 1 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,6R,7S,18R)-5,6,7-trihydroxy-18-methyl-oxacyclooctadecan-2-one
4.2 InChl
InChI=1S/C18H34O5/c1-14-10-8-6-4-2-3-5-7-9-11-15(19)18(22)16(20)12-13-17(21)23-14/h14-16,18-20,22H,2-13H2,1H3/t14-,15+,16+,18-/m1/s1
4.3 InChlKey
DMJJBRBTLBZJOL-MUQADHOPSA-N
4.4 Canonical SMILES
C[C@@H]1CCCCCCCCCC[C@@H]([C@H]([C@H](CCC(=O)O1)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
