3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 39 0 0 0 0 0 0 0999 V2000
2.9128 0.2209 -0.4667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 -2.2671 0.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4044 2.4264 0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9843 -2.2917 0.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7161 4.3489 0.6246 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2647 -0.9480 -0.6108 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9145 0.0465 -0.9786 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.5101 0.9557 -1.3245 N 0 5 0 0 0 0 0 0 0 0 0 0
3.7296 -0.9083 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9921 -2.1663 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5477 1.4319 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0417 -3.4201 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 2.5970 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2270 -3.4727 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5107 3.5043 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1989 -2.2969 1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7750 3.2584 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9659 -1.0189 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 -0.9424 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6732 -0.8293 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6192 -3.0454 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7448 -2.1132 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7384 1.3981 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 1.5467 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7836 -3.3530 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6383 -4.3228 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4248 2.6207 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1060 3.5377 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8144 -4.3563 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0290 -3.5215 1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9745 4.4437 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3016 3.5682 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7991 -3.1669 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9800 -2.3611 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2243 2.3091 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5538 3.1585 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3568 -0.1524 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8924 -1.0030 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5885 4.1400 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9482 4.4195 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
6 7 2 0 0 0 0
6 18 1 0 0 0 0
7 8 2 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 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
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
M CHG 2 7 1 8 -1
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethanamine
4.2 InChl
InChI=1S/C10H22N4O4/c11-1-3-15-5-7-17-9-10-18-8-6-16-4-2-13-14-12/h1-11H2
4.3 InChlKey
ZMBGKXBIVYXREN-UHFFFAOYSA-N
4.4 Canonical SMILES
C(COCCOCCOCCOCCN=[N+]=[N-])N
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
