3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-0.2972 -1.4439 1.1906 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2152 -2.1488 0.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1764 -1.8278 2.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6050 0.2185 1.1180 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2900 2.6565 0.3970 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6111 0.9084 -0.2081 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0276 1.5117 -0.5069 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4928 1.9504 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 -1.5519 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1363 0.5160 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3745 -0.8751 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 -2.3123 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1312 2.1840 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8276 2.6360 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5069 -0.1859 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8025 0.2862 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6502 -0.9601 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7926 -2.3972 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8592 -1.7211 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1886 -0.0501 2.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3990 -3.0506 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1447 3.1409 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8411 3.5930 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5436 -1.1173 -1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8392 -0.6454 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4996 3.8454 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2232 -1.8122 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2097 -1.3470 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4087 0.1581 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 1.9410 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8297 0.7611 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2002 3.0589 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6190 3.4009 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8602 1.6409 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3218 2.4914 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9934 -0.0192 -2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 0.8028 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4838 -0.4365 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 -2.9897 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 -0.6588 3.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 0.8055 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2113 0.3670 2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7840 -3.6192 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3394 -2.3722 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0331 -3.8162 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6571 3.3378 -2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1136 4.1462 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8311 -1.6649 -2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3554 -0.8277 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2877 4.5915 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1716 -1.9309 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7611 -2.6671 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8019 -0.9029 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0159 -2.0734 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
4 6 1 0 0 0 0
4 31 1 0 0 0 0
5 7 1 0 0 0 0
5 32 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
7 10 1 0 0 0 0
7 30 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
12 18 2 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
13 34 1 0 0 0 0
14 23 2 0 0 0 0
14 35 1 0 0 0 0
15 24 1 0 0 0 0
15 36 1 0 0 0 0
16 25 2 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 27 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 26 2 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
24 28 2 0 0 0 0
24 48 1 0 0 0 0
25 28 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R,2R)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide
4.2 InChl
InChI=1S/C23H26N2O2S/c1-16-14-17(2)23(18(3)15-16)28(26,27)25-22(20-12-8-5-9-13-20)21(24)19-10-6-4-7-11-19/h4-15,21-22,25H,24H2,1-3H3/t21-,22-/m1/s1
4.3 InChlKey
NHQZWDCNEJJOGT-FGZHOGPDSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)NC(C2=CC=CC=C2)C(C3=CC=CC=C3)N)C
4.5 lsomeric SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)N[C@H](C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)N)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
