3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
5.6342 1.4797 0.1154 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.7548 0.1902 -0.3342 S 0 0 0 0 0 0 0 0 0 0 0 0
5.6191 2.3066 1.3081 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8031 1.8160 -1.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9433 1.0192 -0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6967 -0.9732 0.5299 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3336 -0.1474 0.5397 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3851 1.1555 -0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3225 -2.2811 -0.1837 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3376 -1.1766 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3089 1.3677 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9044 -1.7515 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3886 -3.3898 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2248 -1.8944 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2828 -1.1234 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2128 0.8577 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7786 2.7171 -0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3019 -0.7813 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 -1.4092 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9815 -0.6383 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0479 -0.2792 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6506 0.6902 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0417 1.2084 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9399 -0.9028 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4575 0.8292 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0378 0.5738 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2412 -0.4181 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7588 1.3138 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4026 -0.3590 -1.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6203 -2.7298 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1154 -0.7309 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3446 -1.6061 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3188 0.6594 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6668 -0.4708 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1647 -3.0166 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6744 -4.1895 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3894 -3.8345 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6985 -2.3750 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7917 -1.0071 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2505 0.8017 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9314 -0.1457 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1913 1.5165 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7600 3.4804 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1396 3.0686 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8024 2.6509 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4459 -1.5158 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5275 -0.1841 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3908 1.0524 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0424 2.2990 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6761 -1.7867 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7898 1.3656 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0638 -0.5089 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7231 0.7543 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9298 -0.9175 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0649 2.1809 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4465 2.1431 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5153 -0.9933 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2673 0.5133 -2.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2614 -0.9384 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 8 1 0 0 0 0
2 29 1 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
8 26 1 0 0 0 0
8 56 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
14 38 1 0 0 0 0
15 20 2 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
25 28 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R)-2-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]phenyl]propyl]propane-2-sulfonamide
4.2 InChl
InChI=1S/C21H30N2O4S2/c1-16(2)29(26,27)23-15-17(3)19-9-11-21(12-10-19)20-7-5-18(6-8-20)13-14-22-28(4,24)25/h5-12,16-17,22-23H,13-15H2,1-4H3/t17-/m0/s1
4.3 InChlKey
ULRDYYKSPCRXAJ-KRWDZBQOSA-N
4.4 Canonical SMILES
CC(C)S(=O)(=O)NCC(C)C1=CC=C(C=C1)C2=CC=C(C=C2)CCNS(=O)(=O)C
4.5 lsomeric SMILES
C[C@@H](CNS(=O)(=O)C(C)C)C1=CC=C(C=C1)C2=CC=C(C=C2)CCNS(=O)(=O)C
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
