3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 0 0 0 0 0 0999 V2000
1.0335 2.0824 1.2304 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.6911 -1.3488 -0.9848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7667 2.3493 -1.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 1.6381 2.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7701 3.3041 0.9693 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6793 0.2515 0.2373 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 2.1254 0.4168 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7929 1.4128 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0876 0.6704 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3872 -0.5896 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3407 0.9675 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9921 -0.5575 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3322 -1.7875 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3680 -1.5509 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2150 -2.9486 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8608 0.7855 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 -0.5137 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1422 -1.2754 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6266 1.0745 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2714 0.0371 -1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7808 -3.1254 2.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7540 -3.4323 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8414 -2.3696 -1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8119 2.8006 -2.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9273 2.0461 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0360 2.0348 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3259 1.2493 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2834 1.3044 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4992 -0.0128 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3786 -1.0093 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 0.3809 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 0.3611 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0389 -0.2463 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8928 -1.1717 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1574 -2.3818 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1773 -2.4446 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7712 -3.6577 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5873 2.7976 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1165 -0.7273 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8730 0.2622 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2235 -2.5419 2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 -4.1770 2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8292 -2.8098 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 -3.3371 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1093 -2.8616 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6888 -4.4865 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1224 -3.0932 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4025 -1.9798 -2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5664 -2.8751 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6030 3.8571 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2407 2.7005 -3.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8739 2.2380 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 38 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-4-methyl-N-(2-morpholin-4-ylethyl)-5-propan-2-ylbenzenesulfonamide
4.2 InChl
InChI=1S/C17H28N2O4S/c1-13(2)15-12-17(16(22-4)11-14(15)3)24(20,21)18-5-6-19-7-9-23-10-8-19/h11-13,18H,5-10H2,1-4H3
4.3 InChlKey
DUNGHTBUPZADNI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1C(C)C)S(=O)(=O)NCCN2CCOCC2)OC
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
