3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
4.2400 -1.1185 0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8914 1.3344 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0141 0.3627 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3227 -1.0067 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4983 0.6695 -0.0746 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.7810 2.4891 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3232 2.0052 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1164 -1.9498 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9133 -0.8180 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4116 -1.7089 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0539 0.0997 -1.2203 C 1 0 0 0 0 0 0 0 0 0 0 0
1.2001 0.6381 1.1304 C 1 0 0 0 0 0 0 0 0 0 0 0
2.3111 -0.5013 -1.1609 C 1 0 0 0 0 0 0 0 0 0 0 0
2.4573 0.0370 1.1899 C 1 0 0 0 0 0 0 0 0 0 0 0
3.0128 -0.5327 0.0442 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.9533 0.9350 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7905 0.1336 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0178 3.1915 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5729 2.1283 -2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7170 3.0583 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6496 2.8289 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3432 1.3217 2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 2.4366 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6343 -2.0711 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4342 -2.9510 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3815 -1.6281 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3857 -1.7418 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6764 -0.0326 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1417 -0.5723 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6978 -2.6750 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3173 -1.0955 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0565 -1.8967 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5276 0.1039 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8173 1.0667 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7381 -0.9449 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9946 0.0191 2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 -1.0494 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 37 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 11 2 0 0 0 0
5 12 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 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
12 14 2 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
M ISO 6 5 13 11 13 12 13 13 13 14 13 15 13
4. 国际命名与标识
4.1 IUPAC Name
4-(2,4,4-trimethylpentan-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol
4.2 InChl
InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3/i6+1,7+1,8+1,9+1,11+1,12+1
4.3 InChlKey
ISAVYTVYFVQUDY-UJYFPCGESA-N
4.4 Canonical SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O
4.5 lsomeric SMILES
CC(C)(C)CC(C)(C)[13C]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)O
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
