3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
4.2161 -2.3201 1.9223 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0032 1.3428 -2.7923 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.8158 1.1484 1.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5513 -0.5087 -0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6256 1.1460 1.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3413 -0.2734 -0.2331 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0326 0.1176 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6084 -1.6337 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4307 0.6786 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3604 -0.1057 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9346 -0.5066 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4970 0.8946 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8533 1.1191 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5747 1.5333 1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6823 -0.4740 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2591 -2.6217 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1696 1.8613 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5250 0.3149 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9453 0.3854 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9830 -0.5291 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4378 -1.5690 -1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0665 -1.8787 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 -1.7613 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6068 1.0207 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3755 0.2075 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0407 -1.2730 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6920 1.5987 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 2.3058 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9735 -1.2248 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4902 -3.6397 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2046 -2.6015 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0153 2.5550 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2710 2.4260 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3531 0.4587 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3658 -0.7791 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5293 -1.6114 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0451 -1.3416 -2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0577 -2.5590 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 18 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 5-[bis(2-chloroethyl)amino]-1-benzofuran-2-carboxylate
4.2 InChl
InChI=1S/C15H17Cl2NO3/c1-2-20-15(19)14-10-11-9-12(3-4-13(11)21-14)18(7-5-16)8-6-17/h3-4,9-10H,2,5-8H2,1H3
4.3 InChlKey
NXNIZRQUQWIASC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC2=C(O1)C=CC(=C2)N(CCCl)CCCl
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
