3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 0 0 0 0 0 0999 V2000
2.2245 0.2285 0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9570 -0.3827 -0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4620 0.7644 -0.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3803 1.2112 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1269 -1.4277 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2079 -0.0285 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8622 0.9445 -0.0617 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.5995 2.3488 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9570 1.7467 1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9994 -2.4002 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7257 -1.3987 1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7105 -2.0115 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 0.5404 -1.2157 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.1601 1.1079 1.1325 C 1 0 0 0 0 0 0 0 0 0 0 0
0.1824 0.2994 -1.1756 C 1 0 0 0 0 0 0 0 0 0 0 0
0.2131 0.8670 1.1727 C 1 0 0 0 0 0 0 0 0 0 0 0
0.8844 0.4627 0.0188 C 1 0 0 0 0 0 0 0 0 0 0 0
2.7391 -0.7491 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9721 -1.3867 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1384 -0.9253 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1473 0.1889 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2669 0.2702 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9464 -0.1935 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0146 3.2409 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3176 2.0529 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6547 2.6457 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5257 2.7223 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7800 1.0865 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0413 1.8920 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6220 -2.4898 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0376 -2.0530 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0090 -3.4058 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9273 -2.4140 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6715 -0.8472 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0379 -0.9518 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2278 -2.0027 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 -3.0601 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0782 -1.5012 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7124 0.4046 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6303 1.4216 2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6708 0.0117 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 0.9959 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0052 -0.2467 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0134 -1.5485 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7153 -1.8416 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3654 -2.1571 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5504 -1.6784 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9056 -1.3944 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7294 0.9781 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0658 -0.1958 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1080 1.4727 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 21 1 0 0 0 0
3 51 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 13 2 0 0 0 0
7 14 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 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 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
14 16 2 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
M ISO 6 7 13 13 13 14 13 15 13 16 13 17 13
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[4-(2,4,4-trimethylpentan-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethoxy]ethanol
4.2 InChl
InChI=1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3/i6+1,7+1,8+1,9+1,15+1,16+1
4.3 InChlKey
LBCZOTMMGHGTPH-CJFYFUKZSA-N
4.4 Canonical SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCO
4.5 lsomeric SMILES
CC(C)(C)CC(C)(C)[13C]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)OCCOCCO
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
