3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
2.8043 -0.1698 0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6746 3.2821 -0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5918 1.3607 -0.8182 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2055 -1.2904 -0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7513 3.4999 -1.6630 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1720 -2.8583 -1.4128 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9679 1.2192 0.1785 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6614 1.9811 0.5469 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3178 1.2162 -1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3829 1.2368 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9170 1.6726 0.8078 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7198 -0.2284 -1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7409 -0.9456 -0.6688 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1262 0.8012 0.4356 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1514 1.7528 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9261 -0.7224 0.2571 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8796 -2.4077 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4320 2.9745 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9275 -2.9313 0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3342 2.7024 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4202 -1.4731 1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4319 -2.8775 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4259 -2.3884 1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7743 -3.2179 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2376 4.2046 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 -1.2001 2.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 -2.3546 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5665 -2.8388 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6127 2.0938 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1077 1.9252 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4428 1.4633 -1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2684 1.3078 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5106 0.1869 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7747 1.6751 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6220 -0.5130 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7566 -0.3881 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7459 -0.8158 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9492 0.9658 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9470 1.6795 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0522 1.1546 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3785 2.7957 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2632 -0.8480 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1772 -3.9719 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1123 -2.3668 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4150 3.7743 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1072 -3.8954 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2772 -2.2829 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2046 -2.8820 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6006 4.3672 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7048 5.0737 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4571 -2.8615 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8430 -4.2672 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9843 -0.1731 3.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8405 -1.8639 3.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2347 -1.3474 2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0202 -3.1577 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1577 -2.0450 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5384 -3.6947 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 45 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 16 1 0 0 0 0
4 27 1 0 0 0 0
5 20 2 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
14 16 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
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 24 2 0 0 0 0
18 20 1 0 0 0 0
18 25 2 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4S,8R,9R,10Z,15S)-2-hydroxy-1,10-dimethyl-5,14-dimethylidene-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadec-10-en-9-yl] acetate
4.2 InChl
InChI=1S/C22H30O6/c1-12-7-6-8-13(2)19(26-15(4)23)20-16(14(3)21(25)27-20)11-18(24)22(5)10-9-17(12)28-22/h8,16-20,24H,1,3,6-7,9-11H2,2,4-5H3/b13-8-/t16-,17-,18-,19+,20+,22-/m0/s1
4.3 InChlKey
CVGWYDBQFQBYKB-JJXDJZILSA-N
4.4 Canonical SMILES
C/C/1=C/CCC(=C)[C@@H]2CC[C@](O2)([C@H](C[C@@H]3[C@H]([C@@H]1OC(=O)C)OC(=O)C3=C)O)C
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
