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
-2.2029 0.2306 -0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9349 -0.3828 0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4408 0.7625 0.5091 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3511 1.2088 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0982 -1.4301 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1787 -0.0307 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8330 0.9418 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9280 1.7441 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5699 2.3467 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9705 -2.4023 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6976 -1.4015 -1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6819 -2.0141 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2117 0.5467 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1814 1.1124 -1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1613 0.3044 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1917 0.8702 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8631 0.4663 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7166 -0.7467 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9491 -1.3858 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1159 -0.9269 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1257 0.1862 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2376 0.2686 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9229 -0.1955 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7648 1.0808 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0114 1.8954 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4965 2.7186 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6236 2.6496 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9791 3.2361 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2997 2.0515 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 -2.4919 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0086 -2.0550 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9805 -3.4080 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6422 -0.8481 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9014 -2.4168 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0088 -0.9572 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0493 -1.5051 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1990 -2.0064 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7150 -3.0627 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7358 0.4123 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6498 1.4250 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6496 0.0166 2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7340 0.9978 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9832 -0.2439 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9904 -1.5454 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6919 -1.8412 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3418 -2.1560 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8827 -1.3966 -1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5272 -1.6798 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7085 0.9753 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0438 -0.1996 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0874 1.4701 0.3454 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
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]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
4.3 InChlKey
LBCZOTMMGHGTPH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCO
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
