3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 1 0 0 0 0 0999 V2000
9.0755 -0.5953 0.0511 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.2161 -0.8132 0.2122 S 0 0 1 0 0 0 0 0 0 0 0 0
1.1886 -0.0690 2.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0146 0.9420 -2.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0204 -1.3528 -0.9234 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2353 -0.0938 -0.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9080 -0.4153 -0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0512 -0.4417 0.4221 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5232 -0.4874 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1634 -0.1207 1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8193 0.5792 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4655 -0.8207 -0.3369 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2748 0.1027 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 0.6495 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6700 0.4290 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1393 -2.1968 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1039 0.5919 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3750 0.9865 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 1.9557 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7621 1.4268 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 2.8577 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0373 -1.2373 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4576 -0.9088 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4481 -0.9681 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7397 -1.4302 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7922 0.4763 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6534 -1.2285 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2288 -0.9552 2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5246 0.7741 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1453 1.5824 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3563 0.2939 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3965 -0.0833 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1694 -2.9738 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1514 -2.2186 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8519 -2.4846 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1621 1.3568 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6495 1.4218 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 2.4425 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3927 1.8438 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6953 -0.2567 3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9993 1.0780 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8330 2.5191 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5269 1.0337 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7651 2.4198 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2769 3.8336 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1037 3.0159 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9257 -1.5384 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7053 -2.0646 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6710 -0.6142 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3206 -1.2534 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 5 2 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 40 1 0 0 0 0
4 14 2 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one
4.2 InChl
InChI=1S/C17H26ClNO4S/c1-4-14(19-23-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)24(22)5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14+
4.3 InChlKey
UABMGBLIZYILDD-KUZBFYBWSA-N
4.4 Canonical SMILES
CCC(=NOCC=CCl)C1=C(CC(CC1=O)CC(C)S(=O)CC)O
4.5 lsomeric SMILES
CC/C(=N\OC/C=C/Cl)/C1=C(CC(CC1=O)CC(C)S(=O)CC)O
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
