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
-0.5756 1.5893 -0.4480 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7042 -2.2581 -1.7204 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7534 2.5412 -1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0035 2.0152 0.8117 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2894 0.2473 -1.0078 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0623 -0.5876 -0.0380 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0180 -2.0814 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4536 -0.0231 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6569 -3.0141 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4304 -2.5384 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0352 -0.1032 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1490 0.5753 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1537 0.8839 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3125 0.4151 1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4261 1.0934 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4077 0.3729 1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1437 0.8357 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0078 1.0133 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6518 -0.1863 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 0.2764 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6420 -0.2344 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9723 -0.8323 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5253 -0.5352 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5471 0.1726 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7361 -2.8463 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5439 -4.0640 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2038 -2.8878 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8956 -2.0017 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0456 -2.4014 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4654 -3.5990 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6681 -3.2009 -1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5043 -0.5639 2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7293 0.6397 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7652 0.3532 2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9694 1.5563 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6506 0.3946 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9636 1.2219 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0025 1.4163 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8379 -0.5809 2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1511 0.2445 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6501 -0.0623 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4209 -1.2846 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8830 -1.6250 1.5671 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-[(1R)-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-/m1/s1
4.3 InChlKey
ZTVQXNICBNVQJO-MRXNPFEDSA-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
