3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 42 0 0 0 0 0 0 0999 V2000
8.7324 0.5759 0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1987 0.3015 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0383 -0.5451 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5170 -0.4094 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3559 0.1629 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7939 0.4044 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5926 -0.6923 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 -0.3873 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8783 0.0573 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3479 0.4480 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1178 -0.7810 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6289 -0.3033 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3782 -0.0320 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3403 0.2290 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5952 0.9715 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1940 0.5785 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1473 1.2362 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0176 -1.4827 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0336 -0.8167 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 -0.7255 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5706 -1.3288 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3512 0.4484 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4168 1.0932 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7746 1.2906 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8001 0.7675 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5362 -1.6239 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6079 -0.9675 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0494 -0.7879 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1173 -1.2490 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9178 1.0014 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8671 0.3157 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4087 0.8210 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2877 1.3439 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1013 -1.0780 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1010 -1.7041 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6188 -0.6454 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7586 -1.1668 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5039 0.2974 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2219 -0.1049 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5350 0.0733 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6644 1.8703 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6409 1.2774 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4646 0.3410 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 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 16 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 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 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 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 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 2 3 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tetradec-12-en-1-ol
4.2 InChl
InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-3,15H,4-14H2,1H3
4.3 InChlKey
IFNFLRVTYVLZAP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC=CCCCCCCCCCCCO
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
