3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 1 0 0 0 0 0999 V2000
2.2751 -1.4186 -0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 1.5028 0.6871 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 -4.2105 1.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8923 4.2246 0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8967 -0.0386 -0.8757 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9579 0.1359 0.6451 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9165 0.5994 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9500 -0.6909 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1342 2.1282 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9411 -2.2276 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9488 0.5722 -2.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9602 -0.3798 2.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5264 0.0104 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5910 0.0558 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2245 2.5241 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 2.9447 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9916 -2.9570 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 -2.7716 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2396 -2.0629 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 2.0861 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1516 -3.5619 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7822 3.5351 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6638 0.3447 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8994 0.1405 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9684 -0.3370 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 -0.4951 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5016 2.3957 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1618 -2.4681 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3282 -0.0076 -2.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5946 1.6062 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 0.5368 -2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5259 -1.3767 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3820 0.2954 2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9773 -0.3862 2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9216 2.2964 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4381 3.5967 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1575 1.9889 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 4.0161 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1104 2.7970 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4375 2.6786 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9953 -2.5907 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9727 -4.0344 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8223 -2.8012 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5733 -3.8668 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8134 -2.5316 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1996 -2.4122 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1697 -1.8639 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4181 -1.7683 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3423 2.0761 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0455 1.5890 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2446 -3.8267 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0102 -3.9220 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7694 4.0201 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7870 3.6045 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0785 -5.1660 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1973 5.1467 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 19 1 0 0 0 0
2 6 1 0 0 0 0
2 20 1 0 0 0 0
3 21 1 0 0 0 0
3 55 1 0 0 0 0
4 22 1 0 0 0 0
4 56 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 27 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 3 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[7-(2-hydroxyethoxy)-2,4,7,9-tetramethyldec-5-yn-4-yl]oxyethanol
4.2 InChl
InChI=1S/C18H34O4/c1-15(2)13-17(5,21-11-9-19)7-8-18(6,14-16(3)4)22-12-10-20/h15-16,19-20H,9-14H2,1-6H3
4.3 InChlKey
JIMHRFRMUJZRFD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(C)(C#CC(C)(CC(C)C)OCCO)OCCO
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
