3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 62 0 1 0 0 0 0 0999 V2000
6.6624 -1.3134 -1.7856 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7817 2.5093 0.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5447 -0.3774 0.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8675 -1.8989 -1.3345 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5927 -1.5097 1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9957 2.5092 -1.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3125 0.7057 0.8454 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1112 -0.0970 -0.3612 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4303 -0.8466 -0.4669 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4517 0.2258 -0.1083 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9072 -1.0149 -0.2184 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6968 1.1871 0.8131 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6045 -0.2105 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3363 -1.0620 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 -0.2327 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 -1.1299 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4673 -0.3052 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6935 -1.2016 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0065 -0.4198 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0271 3.1140 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2368 -1.3229 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5539 -0.5590 0.8874 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9817 0.3312 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3252 1.0486 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7545 1.8709 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9808 0.5475 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4827 -1.7049 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8455 0.7194 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 -1.6317 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0797 1.1739 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6680 1.4931 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5092 0.3802 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6326 0.4982 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 -1.7541 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 -1.6769 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1091 0.4587 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0404 0.3757 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5831 -0.5615 -2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0921 -1.7201 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2217 -1.8386 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2081 -0.7937 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6291 -2.4991 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5685 0.2676 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4168 0.4184 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7626 -1.8980 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5638 -1.8113 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9463 0.2590 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1186 0.2040 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0352 4.1202 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1472 3.2028 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8640 2.5540 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3264 -1.9795 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0846 -1.9950 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4754 0.0645 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2103 1.0860 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0460 -0.2922 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2817 1.7025 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1154 0.3197 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3468 -2.0168 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0095 2.6410 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8724 1.2289 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2276 3.0192 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 38 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 10 1 0 0 0 0
3 41 1 0 0 0 0
4 11 1 0 0 0 0
4 42 1 0 0 0 0
5 22 1 0 0 0 0
5 59 1 0 0 0 0
6 25 1 0 0 0 0
6 62 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 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 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 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 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,13R)-13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxypyrrolidin-2-yl]tridecane-1,4,13-triol
4.2 InChl
InChI=1S/C18H37NO6/c1-25-18-17(24)16(23)15(19-18)14(22)11-7-5-3-2-4-6-9-13(21)10-8-12-20/h13-24H,2-12H2,1H3/t13-,14+,15+,16+,17-,18+/m0/s1
4.3 InChlKey
TWDNTWGVPATUAQ-UIGZQWRCSA-N
4.4 Canonical SMILES
CO[C@@H]1[C@H]([C@@H]([C@H](N1)[C@@H](CCCCCCCC[C@@H](CCCO)O)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
