3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
-3.4891 3.1363 0.8504 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.8731 -2.2425 0.4072 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4368 -0.1846 -1.3821 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6804 1.0604 -2.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4544 -1.4359 -2.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5020 -0.2969 -0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8529 0.9586 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3151 -1.4331 0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 -0.0502 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 1.6222 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6273 -1.7745 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 -1.2027 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6473 1.2036 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6326 0.1579 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1150 -1.0976 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8988 1.3085 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9709 0.2706 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0464 0.7967 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9964 1.6409 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9600 -2.3147 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5593 -1.1767 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9252 0.9672 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8600 1.8705 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 -0.9636 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4824 -2.6317 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4772 -2.1890 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0931 2.1111 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6776 -2.0012 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2924 2.2924 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1821 -0.6039 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7519 0.3538 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 1.1493 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
3 4 2 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
13 16 2 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-bis(2-chloroethyl)-4-methylbenzenesulfonamide
4.2 InChl
InChI=1S/C11H15Cl2NO2S/c1-10-2-4-11(5-3-10)17(15,16)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3
4.3 InChlKey
PTVBBIMKLOMGSY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)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
