3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 67 0 1 0 0 0 0 0999 V2000
0.3308 -0.5195 -1.9678 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6825 0.7281 1.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4114 -3.4961 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7943 -0.7036 0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9824 0.9683 1.3545 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7696 0.7194 1.9935 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8478 1.3059 -0.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0701 4.8805 0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9097 3.3955 -1.6846 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4278 -0.6100 -0.7497 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4268 -0.5798 0.5562 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2351 -1.8070 -1.6945 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6262 -2.7510 -0.0906 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7549 0.1881 -0.7450 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7181 -2.9040 -1.2796 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2267 -0.0866 1.8445 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6715 -1.4543 0.6578 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4492 -0.0859 0.6529 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6276 0.4476 1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8314 -3.6216 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7522 -0.2666 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4434 1.6913 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8777 0.3835 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1039 0.4698 -1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5821 0.6236 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0066 -3.0353 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2481 -3.8501 1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7053 0.5738 1.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0279 0.4782 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9279 1.0074 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6592 1.4468 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0425 2.7762 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7172 3.6875 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0368 -2.1248 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0326 -3.5797 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0980 -0.4642 2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8366 -1.6781 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4956 -1.1797 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1031 0.1385 2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6153 1.5444 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6021 -4.6044 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 -0.1412 -2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9606 -1.3388 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6735 2.0781 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3228 2.3279 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 1.8527 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0067 1.4575 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8327 -0.0931 -2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5249 -2.2324 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7555 -3.8164 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6868 -2.6593 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4014 -4.1973 2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0309 -4.6150 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6516 -2.9457 1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8255 -0.3498 2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3308 1.3722 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5531 0.9675 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9460 1.6175 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1475 3.2798 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7320 2.6066 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4983 5.4678 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 17 1 0 0 0 0
4 29 1 0 0 0 0
5 28 1 0 0 0 0
5 30 1 0 0 0 0
6 29 2 0 0 0 0
7 30 2 0 0 0 0
8 33 1 0 0 0 0
8 61 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 14 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 30 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 33 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid
4.2 InChl
InChI=1S/C24H28O9/c1-10(2)22-17(32-22)18-24(33-18)21(3)7-6-11-12(9-29-19(11)28)13(21)8-14-23(24,31-14)20(22)30-16(27)5-4-15(25)26/h10,13-14,17-18,20H,4-9H2,1-3H3,(H,25,26)/t13-,14-,17-,18-,20+,21-,22-,23+,24+/m0/s1
4.3 InChlKey
HROMYAWHLUOUPY-AHCCQAQQSA-N
4.4 Canonical SMILES
CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2OC(=O)CCC(=O)O)O7)COC6=O)C
4.5 lsomeric SMILES
CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2OC(=O)CCC(=O)O)O7)COC6=O)C
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
