3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-7.1792 1.6523 0.3090 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 -2.5090 0.8716 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3843 1.9112 1.5565 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8790 -1.3146 -1.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6348 0.7500 1.9163 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6703 0.2660 -0.4191 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3758 -0.5129 0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5173 0.4030 1.0516 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0277 2.4022 -0.7470 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9860 0.9386 -1.3453 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7776 -0.0542 -0.4438 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2171 0.4209 -0.1554 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4920 2.8176 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4968 0.5032 -1.6691 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2558 1.8356 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1836 2.5071 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4747 3.4230 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9566 -0.5339 0.7902 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4136 0.8315 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0998 1.7565 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6697 -0.9356 -2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2038 -0.6200 2.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3916 -0.0452 1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2682 0.7543 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0873 -1.4514 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7748 -0.1001 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5194 -0.5051 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2375 -2.8326 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7752 -0.0229 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2317 -1.8647 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7435 -0.9005 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1999 -2.7423 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3598 -3.9681 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4558 -2.2602 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5041 0.9551 -2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2051 -0.2122 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7591 0.4440 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5170 3.8091 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0314 2.9176 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8278 1.1305 -2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2849 2.2076 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8553 1.9005 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0069 3.5605 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7268 2.0841 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9907 3.3295 -2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6198 4.4507 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5969 3.3006 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9611 -1.5507 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6764 -1.0831 -2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0391 -1.1693 -2.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5552 -1.6617 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3634 -1.1784 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1005 0.3281 2.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2189 -1.0834 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7683 -1.2704 2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9233 0.9866 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7784 -1.2513 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0881 -1.2944 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4043 -0.9848 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0517 0.4211 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9274 0.5736 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7273 -0.5414 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9922 -3.8047 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4681 -4.9751 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2098 -2.9435 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 30 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 11 1 0 0 0 0
4 52 1 0 0 0 0
5 23 2 0 0 0 0
6 19 1 0 0 0 0
6 24 2 0 0 0 0
7 23 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 24 1 0 0 0 0
8 27 1 0 0 0 0
8 56 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
19 20 2 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
25 28 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 33 3 0 0 0 0
29 31 1 0 0 0 0
30 32 2 0 0 0 0
31 34 2 0 0 0 0
31 62 1 0 0 0 0
32 34 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(4R,4aS,5S,6S,8aR)-2-(2,6-dichloroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide
4.2 InChl
InChI=1S/C26H31Cl2N3O2S/c1-6-12-31(5)24(33)14(2)16-10-11-26(4)13-19-21(15(3)20(26)23(16)32)29-25(34-19)30-22-17(27)8-7-9-18(22)28/h1,7-9,14-16,20,23,32H,10-13H2,2-5H3,(H,29,30)/t14-,15+,16-,20+,23-,26+/m0/s1
4.3 InChlKey
ZURFRHHPLAXTED-XFMUVGRESA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]2[C@H]([C@@H](CC[C@@]2(CC3=C1N=C(S3)NC4=C(C=CC=C4Cl)Cl)C)[C@H](C)C(=O)N(C)CC#C)O
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
