3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
0.5739 1.5835 -0.4651 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5846 -2.9169 0.5543 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0049 2.0754 0.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7672 2.4809 -1.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2929 0.2334 -1.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0648 -0.5854 -0.0183 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0085 -2.0806 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4587 -0.0245 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7538 -2.3324 -1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4467 -2.5453 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1527 0.5681 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0441 -0.1021 1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1521 0.8830 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4323 1.0830 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3236 0.4126 1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1409 0.8214 -1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4076 0.3891 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0176 1.0053 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3853 0.2662 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6520 -0.1661 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6411 -0.2276 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9718 -0.8212 0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 -0.5237 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5650 0.1700 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8282 -2.1508 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6671 -3.3862 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3707 -1.7288 -2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0104 -2.3952 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9635 -2.0236 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4918 -3.6204 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5540 -3.8370 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7305 0.6343 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5149 -0.5618 2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9740 1.5420 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7796 0.3519 2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9613 1.1928 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6501 0.4229 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0141 1.4055 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1478 0.2239 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8394 -0.5471 2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6508 -0.0456 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8840 -1.6020 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4181 -1.2874 -0.0588 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 5 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 31 1 0 0 0 0
5 6 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
12 15 2 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
4.2 InChl
InChI=1S/C17H21NO3S/c1-13-9-11-15(12-10-13)22(20,21)18-16(17(2,3)19)14-7-5-4-6-8-14/h4-12,16,18-19H,1-3H3/t16-/m0/s1
4.3 InChlKey
ZTVQXNICBNVQJO-INIZCTEOSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(C2=CC=CC=C2)C(C)(C)O
4.5 lsomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](C2=CC=CC=C2)C(C)(C)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
