3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 43 0 0 0 0 0 0 0999 V2000
1.9875 -2.2812 -0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7445 -2.2171 -0.6473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0804 0.1421 0.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1316 -0.9146 0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8652 2.4466 -0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1426 1.3228 2.1301 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1629 -3.4241 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 -3.3907 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0590 -2.2488 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8146 -2.1220 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8995 -1.0125 0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5996 -0.8540 -1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8235 1.3352 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8617 0.2617 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 2.5274 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4005 0.1301 1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9544 3.5306 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0996 3.4263 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9652 3.3422 -1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7557 -3.4012 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7543 -4.3364 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6028 -4.2786 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 -3.3697 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6451 -2.2095 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 -3.1482 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4186 -2.1001 -2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4671 -2.9948 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2994 -1.0416 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7294 -0.9720 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4132 -0.7534 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9351 0.0145 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6404 1.3974 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2399 1.3232 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2000 1.1335 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6875 0.3851 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4639 3.4571 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4502 2.5144 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0444 -0.7537 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.0293 2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5378 1.1935 3.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9328 1.4523 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5058 3.5235 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4943 4.4759 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7338 3.2658 -2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 16 1 0 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 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
17 18 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 3 0 0 0 0
19 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethanamine
4.2 InChl
InChI=1S/C13H25NO5/c1-2-4-15-6-8-17-10-12-19-13-11-18-9-7-16-5-3-14/h1H,3-14H2
4.3 InChlKey
BLBTXXAWMPTQOK-UHFFFAOYSA-N
4.4 Canonical SMILES
C#CCOCCOCCOCCOCCOCCN
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
