3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 47 0 1 0 0 0 0 0999 V2000
-7.2664 1.2626 -0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 0.4380 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7970 -0.3972 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7595 -0.3086 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1009 0.3272 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0126 0.4965 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3488 -0.5322 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2824 -0.3223 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6192 0.2297 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5690 0.4246 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8674 -0.6402 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8749 -0.3381 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1533 0.1122 0.3972 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1553 0.3893 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3802 -0.7663 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4252 -0.3753 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4207 1.3574 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4477 0.7439 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 -0.6780 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7421 -1.3303 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7882 -0.5783 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7651 -1.2488 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1776 1.2390 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0608 0.6459 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0418 1.4153 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9705 0.7960 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4061 -0.8393 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2704 -1.4461 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2359 -1.2512 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3264 -0.6129 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6946 1.1352 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5530 0.5519 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6036 1.3650 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5233 0.7032 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7839 -1.5424 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9116 -0.9615 -1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8275 -1.2967 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9366 -0.5812 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1103 0.4516 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1906 1.3680 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1290 0.5783 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4757 -1.0680 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2924 -0.2149 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3346 -1.6651 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4410 -1.3476 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3064 0.1890 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5022 -0.5444 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0787 1.7318 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 48 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-pentadecan-2-ol
4.2 InChl
InChI=1S/C15H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h15-16H,3-14H2,1-2H3/t15-/m0/s1
4.3 InChlKey
ALVGHPMGQNBJRC-HNNXBMFYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCC[C@H](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
