3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
0.0797 2.4479 0.6657 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1358 -0.2476 -1.3476 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3781 2.4845 0.0755 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2371 1.8039 -0.6052 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4054 1.6854 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4825 1.1386 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1235 0.3286 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5494 0.3580 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6041 -0.2194 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6592 -1.0718 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3156 0.0340 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6701 -1.7087 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7020 -2.5331 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4920 -0.2049 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8365 -0.4754 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0135 -0.7107 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4511 -1.0054 -0.3537 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0093 -0.6249 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6373 -1.4790 1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7411 3.4243 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1931 2.2669 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8831 2.3612 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9709 0.8849 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0242 0.4882 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9521 1.9672 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5912 -0.1382 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5746 -0.1140 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0336 1.0134 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0746 -0.4584 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1062 -0.8347 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1023 0.5997 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1895 -0.4472 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1556 -1.8635 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1485 -2.3512 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1812 -0.9271 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2623 -1.9106 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2237 -3.3426 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4151 -2.9797 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6237 -2.0643 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9108 0.4109 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0015 0.6981 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0267 -1.1410 2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7732 -2.5217 1.5355 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 17 1 0 0 0 0
2 41 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
4 7 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 3 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
15 16 3 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol
4.2 InChl
InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17-/m1/s1
4.3 InChlKey
GVLDSGIQZAFIAN-IXDOHACOSA-N
4.4 Canonical SMILES
CCCCCCCC1C(O1)CC#CC#CC(C=C)O
4.5 lsomeric SMILES
CCCCCCC[C@H]1[C@H](O1)CC#CC#C[C@@H](C=C)O
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
