3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
2.0087 0.1678 0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 -0.4672 -1.4017 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0344 1.4378 -0.6665 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6020 -1.6030 1.9309 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6805 -2.3566 1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5254 -0.5142 -0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0387 2.4184 -0.8647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5613 -0.9406 -0.5922 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9124 -0.1403 1.5078 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4621 -1.5634 -1.4879 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0744 -1.9363 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0669 -1.1176 1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5164 -0.5167 -2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4824 0.2184 -1.1940 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5661 -0.7383 1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1106 1.1490 2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0673 -2.4562 -2.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 -0.6010 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6005 -0.9170 1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3390 -1.1293 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6432 -1.7707 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3186 -1.1539 -1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8567 2.4637 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1765 3.6638 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2804 3.8974 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9196 4.5057 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8346 -2.2216 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0671 -2.3377 0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3947 -2.7875 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9628 -1.7339 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0199 -0.5779 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0860 -1.0450 -2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1144 0.2260 -2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2653 0.5137 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5703 -1.1194 2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0210 1.6707 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1823 0.9524 3.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2800 1.8451 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6244 -1.8698 -3.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2786 -2.9973 -3.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7440 -3.2016 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4276 -0.3975 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5587 -2.1907 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9573 -0.6762 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3163 0.4165 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6260 4.8437 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4683 3.9370 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8933 3.0993 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4849 5.3985 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 4.3311 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 42 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 21 2 0 0 0 0
6 22 1 0 0 0 0
6 45 1 0 0 0 0
7 23 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2E,8S,10R,11S)-11-hydroxy-6-(hydroxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
4.2 InChl
InChI=1S/C19H24O7/c1-10(2)16(21)24-13-7-11(3)19(23)6-5-18(4,26-19)8-14-15(13)12(9-20)17(22)25-14/h8,11,13,20,23H,1,5-7,9H2,2-4H3/b14-8+/t11-,13+,18-,19+/m1/s1
4.3 InChlKey
VSNXXZXCVFUXKD-LYUOXOCJSA-N
4.4 Canonical SMILES
CC1CC(C2=C(C(=O)OC2=CC3(CCC1(O3)O)C)CO)OC(=O)C(=C)C
4.5 lsomeric SMILES
C[C@@H]1C[C@@H](C\2=C(C(=O)O/C2=C/[C@]3(CC[C@@]1(O3)O)C)CO)OC(=O)C(=C)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
