3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
4.7091 -1.7645 -0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7305 -1.7394 0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0424 1.4039 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2754 0.5660 -0.0280 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.2643 0.5427 0.0295 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.0939 2.3722 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0718 2.3782 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4896 -0.3240 -1.0804 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.4911 -0.3473 1.0794 C 1 0 0 0 0 0 0 0 0 0 0 0
2.2152 0.6727 0.9973 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.2024 0.6656 -0.9955 C 1 0 0 0 0 0 0 0 0 0 0 0
2.6434 -1.1074 -1.1075 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.6557 -1.1144 1.1043 C 1 0 0 0 0 0 0 0 0 0 0 0
3.3688 -0.1106 0.9704 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.3670 -0.1015 -0.9707 C 1 0 0 0 0 0 0 0 0 0 0 0
3.5829 -1.0008 -0.0821 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.5937 -0.9915 0.0790 C 1 0 0 0 0 0 0 0 0 0 0 0
0.7256 3.1006 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0979 1.8349 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0309 2.9420 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9843 2.9885 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0718 1.8482 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7759 3.0740 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7705 -0.4276 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 -0.4615 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0982 1.3483 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0789 1.3373 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8044 -1.7995 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8264 -1.8066 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0937 -0.0185 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0902 0.0026 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2460 -1.5618 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2646 -1.5269 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 32 1 0 0 0 0
2 17 1 0 0 0 0
2 33 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 9 2 0 0 0 0
5 11 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 12 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 14 2 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
M ISO 8 4 13 5 13 8 13 9 13 10 13 11 13 12 13 13 13
M ISO 4 14 13 15 13 16 13 17 13
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)propan-2-yl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol
4.2 InChl
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3/i3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1
4.3 InChlKey
IISBACLAFKSPIT-ZGFLEIAISA-N
4.4 Canonical SMILES
CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
4.5 lsomeric SMILES
CC(C)([13C]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)O)[13C]2=[13CH][13CH]=[13C]([13CH]=[13CH]2)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
