3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-4.3007 -0.1769 -1.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7982 1.7307 -1.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1510 1.3347 0.1199 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3823 -0.0213 -0.0858 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0429 -0.0172 0.5732 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8839 1.2835 0.3491 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6124 -0.8299 -0.0409 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6155 0.6678 -0.1854 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4453 1.4046 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2454 2.4812 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1779 -1.2733 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0814 2.5897 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4061 -1.6055 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5804 1.0177 -1.0142 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9876 -1.0358 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4895 1.5926 1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9350 1.4285 1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8133 -0.4554 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5252 -1.4626 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0455 -2.4712 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7973 -3.3684 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3859 -2.8133 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2311 -0.1360 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9497 -0.2141 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2114 1.2620 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2247 1.0622 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7603 2.4514 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7647 3.4440 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0614 2.3467 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4384 -1.1975 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5424 -2.1527 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6783 3.3857 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8901 2.9348 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1850 -1.4524 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6252 -2.6760 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9453 1.2586 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1968 0.8609 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9409 2.5833 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6051 1.5480 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6272 0.5812 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4388 1.4964 2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5341 2.3376 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5700 -0.9679 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3933 -0.8313 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9942 -1.6389 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8964 -2.4234 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2797 -2.6809 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2106 1.4665 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7326 -4.4172 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8577 -3.1146 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6039 -3.2955 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 -2.1728 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3876 -3.8523 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2255 -2.6969 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 14 1 0 0 0 0
2 48 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 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 21 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,5S,6S,9S,11R,13S)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-ol
4.2 InChl
InChI=1S/C20H32O2/c1-12(2)13-10-15(21)19(4)9-8-18(3)11-16-20(5,22-16)7-6-14(18)17(13)19/h10,12,14-17,21H,6-9,11H2,1-5H3/t14-,15+,16-,17-,18+,19-,20+/m1/s1
4.3 InChlKey
NDSLDBAGFONUMY-YBRIYBKASA-N
4.4 Canonical SMILES
CC(C)C1=C[C@@H]([C@@]2([C@H]1[C@H]3CC[C@]4([C@H](O4)C[C@@]3(CC2)C)C)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
