3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 74 0 1 0 0 0 0 0999 V2000
-4.7994 -0.2991 -1.7569 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0010 1.2339 -0.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 2.7165 2.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8142 4.6660 0.7106 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5733 -1.5220 0.7905 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6398 -0.7674 -2.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1358 0.8529 -1.4888 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2717 -0.1100 2.2561 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4604 -0.5598 2.6546 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6088 -0.2811 -0.9574 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9521 -0.6132 -0.3658 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0032 1.0710 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2719 1.1887 0.5601 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3421 -2.0208 -0.0919 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1178 2.6598 0.9798 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8965 0.5105 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0325 3.3721 0.1607 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8780 -2.2685 -0.2095 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2676 2.5562 0.1189 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8049 -2.5088 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 3.1721 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4749 -1.9421 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5642 2.3459 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6308 2.7328 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 1.3116 -1.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0086 0.4823 -1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7007 -1.7247 -2.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1908 -3.1336 -1.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5866 -3.3186 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5998 -3.1018 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0189 -3.3491 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8916 -2.3999 2.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3227 -0.9520 2.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8872 -1.0689 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4346 0.1140 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7994 1.8252 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3328 1.2776 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8535 0.6634 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8748 -2.6607 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0659 3.2002 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4518 0.4268 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9754 -0.5075 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4011 3.5022 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0662 -3.3292 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7029 2.4917 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2058 -1.9155 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7133 -2.4217 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0649 -3.5583 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5422 4.2013 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8793 3.2351 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9404 -2.4593 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4601 -0.8648 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5273 -2.2449 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 2.2984 2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6640 5.1384 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5179 -1.7409 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3438 3.4268 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1656 1.8717 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1850 3.2362 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9886 1.0170 -2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5291 -1.4836 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0893 -1.6902 -3.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0067 -3.8510 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4110 -3.3776 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7403 -2.6323 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1810 -4.3352 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4450 -3.7857 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0088 -2.0877 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8357 -3.2710 2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6489 -4.3801 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0518 -2.4911 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5261 -2.6773 3.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5421 0.8312 2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 54 1 0 0 0 0
4 17 1 0 0 0 0
4 55 1 0 0 0 0
5 18 1 0 0 0 0
5 56 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 26 2 0 0 0 0
8 33 1 0 0 0 0
8 73 1 0 0 0 0
9 33 2 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 14 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
27 28 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 29 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 30 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 31 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 32 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 33 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxyheptanoic acid
4.2 InChl
InChI=1S/C24H40O9/c1-14(11-21(28)31-9-7-5-4-6-8-20(26)27)10-18-23(30)22(29)17(13-32-18)12-19-24(33-19)15(2)16(3)25/h11,15-19,22-25,29-30H,4-10,12-13H2,1-3H3,(H,26,27)/b14-11+/t15-,16-,17-,18-,19-,22+,23-,24-/m0/s1
4.3 InChlKey
MIVFEJHUAUQOLX-XUUZYBQDSA-N
4.4 Canonical SMILES
CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCCCCC(=O)O)C)C(C)O
4.5 lsomeric SMILES
C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCC(=O)O)/C)[C@H](C)O
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
