3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
1.7927 1.4391 1.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8395 2.0066 0.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 -2.0767 0.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 3.0665 -0.5966 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5085 -1.5201 0.5192 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6912 3.4600 0.3649 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9184 -2.5226 -0.9178 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9123 -1.6836 -1.7457 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7030 0.1063 1.5782 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5444 1.4568 -0.1643 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6144 -0.7568 0.6930 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8492 2.4002 -1.1840 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6948 0.0071 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2082 -0.3064 1.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3734 0.7962 -0.1384 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5855 -0.4306 0.3588 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5932 2.0882 -0.3534 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3787 2.0493 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2676 0.1575 3.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 2.5103 -2.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4987 1.3698 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 2.7502 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2206 0.8749 1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8973 -2.8654 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2617 -1.8335 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6069 -2.3864 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2872 -4.2299 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6696 -2.0301 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5301 -3.8969 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6196 -0.8072 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8342 3.4053 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6481 -0.1452 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9128 -0.3097 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3131 0.4092 2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1602 -1.2687 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8312 0.5553 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0939 -0.7459 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1065 2.4445 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0349 2.7647 -2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3513 1.0691 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6770 0.8325 3.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 -0.8342 3.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2889 0.5560 3.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7043 1.5519 -3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 3.2445 -3.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6880 2.8380 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4082 1.2995 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0422 -0.1168 2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0028 1.4570 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8915 -1.9109 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2718 -4.1493 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2806 -4.7120 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8817 -4.8395 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6603 -2.3573 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4658 -2.5017 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7082 -0.9470 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4941 -4.2971 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7801 -4.1462 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2432 -4.4091 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 10 1 0 0 0 0
2 47 1 0 0 0 0
3 11 1 0 0 0 0
3 24 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 16 1 0 0 0 0
5 25 1 0 0 0 0
6 22 2 0 0 0 0
7 24 2 0 0 0 0
8 25 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4R,8S,9R,11S,12S)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C21H30O8/c1-10(2)18(23)28-15-8-20(6)16(26-13(5)22)9-21(25,29-20)11(3)7-14-17(15)12(4)19(24)27-14/h10-11,14-17,25H,4,7-9H2,1-3,5-6H3/t11-,14+,15+,16-,17-,20-,21-/m0/s1
4.3 InChlKey
MFYNTWZAYXDJQB-BWPMLKQTSA-N
4.4 Canonical SMILES
C[C@H]1C[C@@H]2[C@@H]([C@@H](C[C@]3([C@H](C[C@@]1(O3)O)OC(=O)C)C)OC(=O)C(C)C)C(=C)C(=O)O2
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
