3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 41 0 1 0 0 0 0 0999 V2000
3.7095 -0.5828 -0.7782 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6171 -2.7697 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1014 -1.3175 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1186 -2.9054 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5998 -1.1764 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3721 -4.3541 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1312 0.2614 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8459 -4.4448 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9836 0.9658 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3356 2.1307 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 2.8728 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2820 2.4423 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1396 2.0836 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6931 0.8257 -0.5632 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1629 1.6623 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3013 1.2857 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4011 1.1325 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5029 1.8879 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8370 -3.2226 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1819 -3.3383 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8748 -0.8714 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5350 -0.7523 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4461 -2.3229 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0947 -2.4627 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1657 -1.7523 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8107 -1.6405 -1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2160 -4.7853 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2111 -4.9528 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2005 0.2291 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6469 0.7771 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1785 -5.4872 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0259 -4.0530 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4602 -3.8759 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4391 0.5034 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2797 2.5711 1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7110 3.9435 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2150 2.7764 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2016 1.2961 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0039 0.6998 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3045 -0.7539 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9757 2.0668 1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9495 2.3379 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 40 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 2 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 3 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
15 16 3 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol
4.2 InChl
InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1
4.3 InChlKey
UGJAEDFOKNAMQD-QXPKXGMISA-N
4.4 Canonical SMILES
CCCCCCCC=CCC#CC#CC(C=C)O
4.5 lsomeric SMILES
CCCCCCC/C=C\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
