3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 39 0 0 0 0 0 0 0999 V2000
-8.1149 -0.4396 -0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6185 -0.4003 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6369 0.4700 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 0.4436 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 -0.3248 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1781 -0.3768 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1952 0.5490 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4461 0.4631 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4663 -0.2965 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7036 -0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7502 0.5382 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9828 0.4119 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9949 -0.2924 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9472 -0.3399 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5977 -1.1707 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6291 -0.9172 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6121 1.2347 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6302 1.0023 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8620 0.9695 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9026 1.2140 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9730 -1.0785 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9404 -0.8703 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2115 -0.8895 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1560 -1.1578 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1689 1.3023 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2102 1.0865 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4720 1.2476 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4280 0.9620 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4892 -1.0427 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4315 -0.8538 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6914 -1.1876 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7144 -0.9331 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7443 1.2577 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7634 1.1271 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0447 1.1644 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0160 0.9187 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1250 -0.8791 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9035 0.1219 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8275 -0.9574 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8679 0.2299 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 38 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 2 0 0 0 0
13 37 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tridec-12-en-1-ol
4.2 InChl
InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,14H,1,3-13H2
4.3 InChlKey
AUSVLRIDVGJNPA-UHFFFAOYSA-N
4.4 Canonical SMILES
C=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
