3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 0 0 0 0 0 0999 V2000
-1.3119 -1.8260 0.1495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4654 -1.7350 -0.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6667 0.5743 -0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2250 2.9026 0.3552 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6305 0.7956 0.2823 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0657 1.9121 -0.0503 N 0 3 0 0 0 0 0 0 0 0 0 0
3.4578 2.9401 -0.3513 N 0 5 0 0 0 0 0 0 0 0 0 0
-0.5857 -2.9604 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6370 -1.8150 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8157 -2.9167 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3662 -0.5997 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7802 -1.6297 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3196 1.7489 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4269 -0.3542 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5300 2.9630 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5923 -1.7630 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1635 -2.7283 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0910 -3.8792 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 -2.9321 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3805 -3.7979 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7624 -2.9008 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3949 -0.6421 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3899 -0.5758 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7314 -1.6138 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3755 -2.4940 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3360 1.7952 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3666 1.7230 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 -0.3716 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4507 -0.2785 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0152 3.8863 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4248 2.9729 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7452 3.6904 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 6 2 0 0 0 0
5 14 1 0 0 0 0
6 7 2 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
M CHG 2 6 1 7 -1
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol
4.2 InChl
InChI=1S/C8H17N3O4/c9-11-10-1-3-13-5-7-15-8-6-14-4-2-12/h12H,1-8H2
4.3 InChlKey
MBQYGQMGPFNSAP-UHFFFAOYSA-N
4.4 Canonical SMILES
C(COCCOCCOCCO)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
