3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
2.2837 0.1544 0.7804 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7805 -2.4929 -1.3090 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0290 3.4995 -0.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8114 1.7442 1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3518 -1.6556 -1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1394 -0.6228 -0.4511 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8711 0.2677 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6181 1.1551 -1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4129 1.8730 -0.2610 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9751 -1.6248 -0.1937 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7343 2.9175 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1597 -2.5076 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4710 -1.3621 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7436 2.4073 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0954 2.4150 -0.8590 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7441 1.4305 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1755 -3.0209 1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7636 1.2203 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0528 -1.9052 2.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1109 3.6978 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5422 0.8655 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1633 -1.5357 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0546 -0.3585 1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4353 -2.4017 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6694 0.4481 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 -1.2424 3.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4960 -3.3657 -3.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7951 -0.3552 -2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7370 0.9212 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6828 1.8996 -2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 0.5506 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0859 1.1337 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0944 -1.0072 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8781 3.3691 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4318 3.7518 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6996 -1.9712 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7681 -3.3835 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4330 -2.0290 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 -0.6493 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7466 -1.9500 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9547 2.1810 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0336 -3.7294 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7048 -3.5971 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4625 4.4893 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0750 4.0201 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8863 1.4852 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4368 -2.0992 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0800 -0.5968 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1262 -0.1492 2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6560 4.2312 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5389 1.0600 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0410 -0.4864 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1453 0.1922 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 -1.9966 4.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2759 -0.5396 3.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3641 -0.6873 3.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2811 -3.1231 -3.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3740 -4.3872 -2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4707 -3.2855 -3.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 24 1 0 0 0 0
3 15 1 0 0 0 0
3 50 1 0 0 0 0
4 16 2 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 2 0 0 0 0
18 25 1 0 0 0 0
19 22 2 0 0 0 0
19 26 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 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 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3S,4Z,7E,11S,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate
4.2 InChl
InChI=1S/C22H32O5/c1-14-7-6-8-15(2)19(24)13-18-11-12-22(5,27-21(25)16(18)3)20(10-9-14)26-17(4)23/h7-8,18-20,24H,3,6,9-13H2,1-2,4-5H3/b14-7+,15-8-/t18-,19+,20+,22-/m1/s1
4.3 InChlKey
FYHZAJMWZNMCLN-FHBRVUIZSA-N
4.4 Canonical SMILES
C/C/1=C\C/C=C(\[C@H](C[C@H]2CC[C@]([C@H](CC1)OC(=O)C)(OC(=O)C2=C)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
