3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 36 0 0 0 0 0 0 0999 V2000
-7.4082 -0.2084 -0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0286 -0.5269 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1956 0.3902 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3291 0.2802 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4946 -0.4167 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5514 -0.6403 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7184 0.4998 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8847 0.1151 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0157 -0.3058 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1060 -0.8104 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2394 0.5994 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4550 -0.1441 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7170 1.1679 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0019 -1.1789 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0017 -1.1760 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1534 1.0517 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1810 1.0299 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3518 0.9419 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3697 0.9185 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5461 -1.0627 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4998 -1.0721 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5317 -1.2938 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4918 -1.2934 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7027 1.1691 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6773 1.1315 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9446 0.7540 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8926 0.7794 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0526 -0.9658 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0530 -0.9668 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0504 -1.4248 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0598 -1.5016 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2511 1.2436 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2595 1.2258 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3060 -0.8227 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1713 0.3942 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7441 1.5173 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9351 1.9175 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 35 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 34 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dodec-11-en-1-ol
4.2 InChl
InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2,13H,1,3-12H2
4.3 InChlKey
QNXYZQSFDTZEBK-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCCCCCCCCCCO
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
