3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 73 0 1 0 0 0 0 0999 V2000
4.6361 -1.4299 1.4127 P 0 0 2 0 0 0 0 0 0 0 0 0
-6.4804 0.2402 -1.2800 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5175 -2.5629 1.6805 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5209 -2.1567 -1.9781 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9374 -0.0391 1.8577 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7762 -1.3157 -0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9357 -1.7028 2.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7744 -0.7603 -3.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7909 0.9274 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0240 0.9627 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7189 1.9073 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1023 -0.0347 0.0663 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4717 1.9360 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4129 2.9382 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3370 0.0454 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8182 2.9714 -1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8592 4.0354 -0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4706 -0.9337 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4918 3.8374 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0451 -2.6482 -0.2368 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2918 2.5354 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6068 -1.6172 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 2.3711 1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1813 -2.3712 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5824 -2.6465 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0221 -2.3944 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6627 -0.7206 1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 1.0775 2.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8089 -1.0148 -1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 -1.4172 -2.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3005 -0.0197 -2.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3758 -0.0874 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0742 1.1830 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4369 1.9795 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7276 0.7455 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4226 1.6445 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1471 2.9165 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6761 -1.0425 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0294 0.9324 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7696 2.1841 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1114 2.6732 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8573 3.9398 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7431 1.0648 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0295 -0.1284 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4827 3.1806 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2807 1.9788 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3870 5.0248 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6475 4.0383 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8077 -0.7208 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7270 3.8790 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1673 4.6815 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5033 -3.6132 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6215 1.6832 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0447 2.5016 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8411 -1.3639 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5637 -3.0763 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2245 2.3683 2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6526 3.2231 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1603 -3.6563 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0408 -1.9973 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2719 -2.6142 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8679 -3.0678 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5959 -2.6386 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0227 0.3121 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4949 -1.3782 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3931 -0.9295 2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2603 0.9859 3.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5816 1.0800 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8490 1.1397 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5582 0.7620 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5575 -0.5175 -3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2010 0.4886 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
2 12 1 0 0 0 0
2 69 1 0 0 0 0
3 24 1 0 0 0 0
4 25 1 0 0 0 0
4 30 1 0 0 0 0
5 28 1 0 0 0 0
6 29 1 0 0 0 0
8 30 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 29 2 0 0 0 0
22 30 1 0 0 0 0
23 28 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 31 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8aR)-3-[(12S)-12-hydroxy-14-methylpentadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
4.2 InChl
InChI=1S/C23H41O7P/c1-18(2)15-21(24)13-11-9-7-5-4-6-8-10-12-14-28-31(26)29-17-20-16-27-23(25)22(20)19(3)30-31/h18,20-21,24H,4-17H2,1-3H3/t20-,21+,31+/m1/s1
4.3 InChlKey
RUDCXUCXOXYXPX-ICYRDHFCSA-N
4.4 Canonical SMILES
CC1=C2[C@H](COC2=O)CO[P@@](=O)(O1)OCCCCCCCCCCC[C@@H](CC(C)C)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
