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
2.2601 1.1552 -1.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9039 2.7146 -0.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0758 -0.9082 -0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1012 1.3000 1.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 3.1247 0.2251 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2845 -0.6942 -3.3089 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9721 3.6745 1.6493 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1886 -0.0867 1.4301 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8309 0.1141 -0.8552 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3403 0.2973 -0.3232 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9342 0.8676 1.0381 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0967 -0.0017 -1.1717 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9606 2.0341 0.8708 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7839 1.6056 -0.0053 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4731 -0.4246 -2.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4407 -3.2714 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7533 -4.0375 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6615 -3.3733 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9894 -4.0300 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8656 -2.6401 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 2.4362 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1222 -2.7297 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3439 -2.0606 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3612 2.9187 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1860 -4.7493 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6417 -4.6772 2.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8309 1.6614 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1249 1.8516 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7138 2.6265 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1834 1.3690 -1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5806 1.5361 -0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1175 -0.5837 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6524 2.9809 2.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0061 1.0000 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4745 0.0786 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5047 -0.8120 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6237 2.4101 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2509 0.7813 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0946 -1.3252 -2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0029 0.3808 -3.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4944 -1.5475 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8147 1.6665 2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7659 2.8889 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1680 -2.2192 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7225 -3.6742 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 -3.5941 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4579 -5.0747 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4210 -2.9475 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9184 -4.4277 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2843 -2.9890 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 -3.0569 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5948 -1.5885 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3624 -3.7868 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9078 -2.3046 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5470 -0.9581 -4.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5978 -2.5505 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2099 -2.1615 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4592 -4.2843 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0596 -4.7002 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9599 -5.8039 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5419 -4.7985 2.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9517 -4.0601 2.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1947 -5.6680 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1196 1.2890 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4417 3.0057 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4904 0.7696 -2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9178 1.9278 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1931 2.0092 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8219 -0.3706 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2978 3.7113 3.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 2.2448 2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5427 2.4864 3.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 21 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 13 1 0 0 0 0
5 43 1 0 0 0 0
6 15 1 0 0 0 0
6 55 1 0 0 0 0
7 24 1 0 0 0 0
7 33 1 0 0 0 0
8 32 2 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 69 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 24 2 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 32 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 29 1 0 0 0 0
25 58 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 30 2 0 0 0 0
27 64 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-8-methylnonanamide
4.2 InChl
InChI=1S/C24H39NO8/c1-15(2)8-6-4-5-7-9-20(27)25-13-16-10-11-17(18(12-16)31-3)32-24-23(30)22(29)21(28)19(14-26)33-24/h10-12,15,19,21-24,26,28-30H,4-9,13-14H2,1-3H3,(H,25,27)
4.3 InChlKey
WKDSNZKQGAQZOM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC
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
