3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 71 0 1 0 0 0 0 0999 V2000
-0.9039 -0.8603 0.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4351 2.1790 0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2572 2.3333 -2.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5087 -2.3115 -2.0482 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6566 -2.1518 2.5524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9060 -2.8070 1.5301 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6025 -2.2050 0.2505 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4630 -0.1307 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5943 0.0809 1.7870 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4516 1.0188 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0763 -0.0344 1.4753 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8778 2.1317 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3771 0.7667 0.6341 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3017 -1.0455 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3817 -0.9591 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8817 3.2897 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4015 1.2741 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3563 3.1901 -0.3139 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8466 0.7345 3.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8067 0.2150 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4782 2.8816 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3068 1.8792 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0519 -1.8917 -1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1322 -1.8050 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1941 1.9177 2.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 4.1785 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2197 0.1416 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8814 -2.2064 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7792 -0.7581 -1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7999 -1.8730 -1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4377 -1.5898 -2.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7548 -2.9191 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4257 -2.6639 -1.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4715 0.3029 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9541 -0.9544 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3810 1.4520 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4532 0.6504 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5648 -0.5405 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9766 1.7336 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8618 2.5187 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8428 0.6150 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1517 -1.7370 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2871 -0.4739 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4187 -0.3102 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2372 -1.6432 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8511 3.7592 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2212 4.0620 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 3.6521 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5311 1.7809 3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9137 0.7031 3.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3118 0.1972 3.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5213 0.8533 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9049 -0.7867 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7573 1.3797 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7813 -2.7992 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3397 2.8412 2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1446 1.2667 3.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 2.1479 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1081 3.7843 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1413 5.1146 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4393 4.4117 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9234 0.8984 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9009 2.5654 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1548 -0.6815 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6808 -2.0505 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 -2.7995 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0419 -0.6157 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5616 -1.5203 -3.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1103 -3.7944 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2354 -3.3361 -2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 28 1 0 0 0 0
2 13 1 0 0 0 0
2 63 1 0 0 0 0
3 21 2 0 0 0 0
4 23 2 0 0 0 0
5 24 2 0 0 0 0
6 28 2 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 55 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 20 1 0 0 0 0
13 41 1 0 0 0 0
14 23 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 24 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 22 2 0 0 0 0
17 25 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 26 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 27 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
22 54 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 29 2 0 0 0 0
27 62 1 0 0 0 0
28 32 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
30 31 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 33 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 33 2 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E,5S)-7-[(2R,3S,4R,6Z,10Z)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione
4.2 InChl
InChI=1S/C26H37NO6/c1-17(21(28)12-9-10-20-15-23(30)27-24(31)16-20)14-18(2)26-19(3)22(29)11-7-5-4-6-8-13-25(32)33-26/h5,7-8,13-14,17,19-20,22,26,29H,4,6,9-12,15-16H2,1-3H3,(H,27,30,31)/b7-5-,13-8-,18-14+/t17-,19-,22+,26-/m0/s1
4.3 InChlKey
SBOCUPFPPJWMJW-ZHVFMMFESA-N
4.4 Canonical SMILES
C[C@H]1[C@@H](C/C=C\CC/C=C\C(=O)O[C@H]1/C(=C/[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/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
