3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 66 0 1 0 0 0 0 0999 V2000
-6.3757 -0.8708 -1.3418 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3213 0.7140 1.7709 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6507 0.5706 1.1940 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4812 -0.4578 -2.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8321 -1.3315 -0.0892 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3945 0.6678 0.6772 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4174 -0.7629 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8392 -0.8250 0.9372 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0101 0.9630 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1568 -0.9490 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7691 -2.8647 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7075 1.7425 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9152 0.8812 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7332 -0.7205 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5425 1.2083 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5924 1.1536 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9743 1.4082 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0752 1.2700 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4620 1.4875 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5943 1.3877 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9573 1.5330 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9058 0.5866 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2143 0.7362 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1605 -0.2127 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0626 -1.5561 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6344 -2.7669 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5133 -2.9921 1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9006 -1.4157 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 -0.8145 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8295 -1.3658 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7937 0.2618 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0101 1.9567 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8801 -0.1865 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5856 -1.9513 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7395 -3.3070 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4312 -3.2910 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0788 -3.1855 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5640 2.7468 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7507 1.7072 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0975 1.6435 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8660 -0.1218 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0975 1.5875 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5677 2.2089 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3249 0.5025 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4001 1.8906 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5876 0.1671 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0032 2.4125 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1537 0.6937 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0305 0.2728 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9102 1.9996 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4957 2.4733 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6236 0.7448 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5139 0.4322 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4707 2.1760 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1616 2.4724 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6696 -0.3403 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4315 1.6600 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1077 -0.0067 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4143 -1.4981 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0572 -1.7691 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6620 -3.6631 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5957 -2.6371 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5622 -3.1130 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1995 -3.8992 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4416 -2.1566 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
3 8 1 0 0 0 0
4 14 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 2 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
23 24 2 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aS,7aS)-3,4a-dimethyl-3-[(9E,11Z)-pentadeca-9,11-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
4.2 InChl
InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2)19-23(3)20(26-27-22)18-21(24)25-23/h6-9,20H,4-5,10-19H2,1-3H3/b7-6-,9-8+/t20-,22-,23-/m0/s1
4.3 InChlKey
GMLLVOJRMHMDIV-SXCRNCDRSA-N
4.4 Canonical SMILES
CCC/C=C\C=C\CCCCCCCC[C@]1(C[C@]2([C@H](CC(=O)O2)OO1)C)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
