3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 57 0 1 0 0 0 0 0999 V2000
0.9566 -0.1343 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3544 -1.2935 1.1238 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3090 0.9887 2.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2167 -2.5221 -0.6154 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9167 -2.7454 0.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3062 0.1247 -0.5149 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4409 -0.0113 0.5086 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3341 1.5212 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8115 0.1331 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9334 1.8819 -1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4591 -0.9753 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9013 0.5334 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1964 2.0460 -1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4596 1.6521 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4792 0.8637 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7430 1.9783 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2460 0.7150 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5266 0.7303 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5159 2.0966 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1768 -0.2525 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0353 -0.0437 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0674 -1.6737 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8397 -1.3454 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0504 -2.2174 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3843 -2.0503 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3145 0.7345 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4961 2.2917 -0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1693 1.6070 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8128 0.8905 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1035 -0.8178 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7448 2.8418 -2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1152 1.1557 -2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3449 -0.8412 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4145 -0.9956 -2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4981 -1.9733 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9664 -0.2059 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6205 1.4709 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9765 2.5945 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0420 -1.3423 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5191 2.5658 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3761 2.6229 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9436 0.1434 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4098 1.0600 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4766 2.8320 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7692 2.3682 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5018 2.1756 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1200 -0.0051 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6354 0.5371 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1110 -1.9085 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8701 -1.8957 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6932 -1.7375 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6783 -3.0590 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0188 -2.8907 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5701 -2.4296 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9909 -1.3783 -2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1746 -3.4384 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4661 -3.3437 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 7 1 0 0 0 0
2 39 1 0 0 0 0
3 15 2 0 0 0 0
4 22 1 0 0 0 0
4 56 1 0 0 0 0
5 24 1 0 0 0 0
5 57 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 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 14 2 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 23 2 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one
4.2 InChl
InChI=1S/C20H32O5/c1-15(11-13-21)9-10-18(23)20(3)12-5-8-17(19(24)25-20)7-4-6-16(2)14-22/h6,8,11,18,21-23H,4-5,7,9-10,12-14H2,1-3H3/b15-11-,16-6-/t18-,20-/m1/s1
4.3 InChlKey
SUTOKLTWMNXOJT-QFOKAEPBSA-N
4.4 Canonical SMILES
C/C(=C/CO)/CC[C@H]([C@]1(CCC=C(C(=O)O1)CC/C=C(/C)\CO)C)O
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
