3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
0.7132 0.9920 4.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3986 4.0144 -0.6185 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1454 0.0973 3.3097 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0007 0.8112 2.6396 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0234 -1.3405 3.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7605 2.0065 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5368 0.6335 3.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5560 -2.2917 2.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1311 1.6511 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2919 2.3347 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3134 -2.3530 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0969 -0.6861 -2.2517 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0609 -2.7686 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8701 1.6903 -1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2467 0.2298 -1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5045 -2.1725 -2.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9483 -2.8033 -0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0098 3.8065 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3970 -0.2909 -3.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 -3.3019 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6068 -0.3600 -4.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6624 0.1011 -3.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8850 0.2520 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0199 -1.5909 3.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5880 -1.5076 4.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 2.8297 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7388 2.3708 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0459 0.2839 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1231 0.2960 4.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5741 1.7277 3.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5857 -3.2993 3.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5830 -2.0182 2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1566 0.5663 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1701 1.9227 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3502 -2.0529 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7275 -0.5869 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5906 -0.0809 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1316 0.1185 -2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1181 2.2597 -2.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3242 -2.7659 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3444 -2.3111 -2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8960 -2.3464 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1859 -3.8580 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5239 4.3458 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2905 4.2342 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3508 -4.2534 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0323 -3.4963 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9838 -2.5963 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1752 -0.0032 -5.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9404 -1.3849 -4.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4792 0.2690 -4.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5525 4.9737 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0091 0.3842 -4.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3820 0.1487 -3.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 18 1 0 0 0 0
2 52 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 2 0 0 0 0
10 18 1 0 0 0 0
11 13 2 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 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 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,4E,7S,10E,14R)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl]methanol
4.2 InChl
InChI=1S/C20H32O2/c1-15(2)18-10-7-16(3)6-5-13-20(4)19(22-20)12-9-17(14-21)8-11-18/h6,8,18-19,21H,1,5,7,9-14H2,2-4H3/b16-6+,17-8+/t18-,19+,20+/m0/s1
4.3 InChlKey
IARQGWSRSWYGLX-HHZYLZNASA-N
4.4 Canonical SMILES
C/C/1=C\CC[C@@]2([C@H](O2)CC/C(=C\C[C@H](CC1)C(=C)C)/CO)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
