3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
7.0567 0.5024 -0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4978 -1.3023 -0.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7016 -0.4110 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0109 0.3833 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4514 0.4723 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2974 -0.4495 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -0.3714 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5707 0.3997 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1087 0.4660 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8535 -0.4311 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3853 -0.3795 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1570 0.3692 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6653 0.4551 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4085 -0.5078 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9397 -0.3768 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6719 0.3332 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2845 -0.0974 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3599 0.9456 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7005 -1.0274 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6681 -1.1017 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0127 0.9921 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0273 1.0883 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4706 1.1479 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4520 1.0977 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2858 -1.0778 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3111 -1.1289 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8376 -1.0412 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8140 -1.0103 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6086 0.9976 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5319 1.1073 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1019 1.1411 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1191 1.0987 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9125 -1.1020 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7784 -1.0757 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 -1.0846 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3959 -0.9801 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2259 1.0384 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1170 1.0087 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6339 1.1045 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7107 1.1352 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3505 -1.1779 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4633 -1.1373 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0059 -1.0105 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9388 -1.0119 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7740 0.9931 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6608 0.9515 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5544 -0.3127 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2451 1.5614 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3379 0.4572 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3115 1.5626 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 4 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
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 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
17 18 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tetradecyl acetate
4.2 InChl
InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-15H2,1-2H3
4.3 InChlKey
IOUUIFSIQMVYKP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCOC(=O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白芷 |
Dahurian Angelica Root |
Radix Angelicae Dahuricae |
| 罗汉果 |
Grosvenor Momordica Fruit |
Fructus Momordicae |
| 玫瑰花 |
Rose Flower |
Flos Rosae Rugosae |
7. 相关靶点
8. 相关疾病
