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
2.1464 -0.4508 -0.6720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1167 -2.2830 0.7723 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4637 2.3572 -1.0712 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0899 0.3199 0.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4659 -1.3127 2.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5249 1.2262 -2.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0101 -3.9741 -1.1364 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5388 -0.5368 1.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1394 -2.1660 -0.2307 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0766 0.9931 -0.9273 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6774 0.4304 0.3609 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5491 0.9010 -0.8996 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0972 -0.9459 0.6870 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5711 -0.9413 0.5975 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9324 1.3483 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7712 -2.4915 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2159 -3.3401 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0527 -1.8481 1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9874 -2.9016 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1635 -3.5452 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4321 -2.0530 1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4721 -3.1218 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1520 1.3732 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6916 1.8406 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2828 -0.1317 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5364 3.3563 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6177 -0.9491 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1044 3.8088 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0785 4.8752 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5184 4.4284 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3636 -4.8242 -2.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0027 6.3918 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 4.1664 1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4769 0.4468 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5311 1.1252 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1303 1.5284 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5180 -1.7080 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1588 -0.3114 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1798 2.3899 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2675 0.7088 -3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0980 2.8541 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2529 -0.3060 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1012 -0.6477 2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1527 1.5206 -2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3611 -1.1983 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6520 -4.1906 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0610 -1.5500 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7055 -4.1230 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8911 -3.0610 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7120 1.9003 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6089 1.6466 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1266 1.3416 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2301 1.5339 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8565 -0.3889 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3425 -0.4111 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0364 3.6689 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0557 3.8648 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2480 -2.4080 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5306 3.6142 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3941 4.6159 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0974 4.6224 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1334 -5.6686 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1450 -5.2449 -2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3132 -4.2617 -2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 6.9064 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0450 6.7280 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4348 6.7146 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6505 3.0785 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7476 4.4618 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2871 4.4074 2.6521 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 16 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 44 1 0 0 0 0
7 17 1 0 0 0 0
7 31 1 0 0 0 0
8 27 2 0 0 0 0
9 22 1 0 0 0 0
9 27 1 0 0 0 0
9 58 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 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
28 30 2 0 0 0 0
28 59 1 0 0 0 0
29 30 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
33 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
(E)-N-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-8-methylnon-6-enamide
4.2 InChl
InChI=1S/C24H37NO8/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/h6,8,10-12,15,19,21-24,26,28-30H,4-5,7,9,13-14H2,1-3H3,(H,25,27)/b8-6+/t19-,21-,22+,23-,24-/m1/s1
4.3 InChlKey
HEYWYCJIIXVRPS-FDOPSVQKSA-N
4.4 Canonical SMILES
CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC
4.5 lsomeric SMILES
CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC
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
