3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-0.0976 -2.9346 0.4954 S 0 0 0 0 0 0 0 0 0 0 0 0
6.9977 0.1008 -0.9433 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9411 -1.6527 0.6897 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8361 2.0311 -1.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8114 -0.1228 0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8592 -0.4835 0.1715 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0958 3.5963 0.3660 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5938 -2.1329 0.4542 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8514 0.5535 0.3262 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3434 -0.8210 -0.3095 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9013 -1.0514 -0.3987 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3195 0.7631 -0.0779 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6783 1.7225 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5764 0.2276 -0.9702 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5633 -2.0320 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1832 1.4986 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9860 0.5849 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5231 -0.4969 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5633 -1.4762 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1862 -2.2097 -1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1002 -1.7425 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6470 1.9762 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4970 2.5086 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2945 -1.7107 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2159 4.3105 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7477 -1.3357 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9989 -2.1520 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4306 -2.7052 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1025 -1.3466 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0869 -1.6537 -1.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7677 -0.3196 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2309 -0.9435 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1639 5.7799 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 3.6695 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0230 -0.7544 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3180 0.9121 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4604 2.6603 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3878 1.8818 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2905 0.3401 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8880 -2.2460 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7507 -2.9289 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5526 1.4743 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6874 2.3580 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6132 1.5296 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0176 0.5162 2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4220 -0.2152 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4685 -0.7269 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1570 -2.4211 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8562 -3.1768 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6675 -2.0442 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2521 -2.3060 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3513 2.8071 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2688 1.7277 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3727 0.8999 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3490 -1.9292 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7745 3.8748 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7054 -3.1340 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 4.2452 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7674 -3.0018 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5784 -3.1464 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1497 -3.5180 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8738 -2.0442 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7126 -0.8390 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3392 -0.9179 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4652 -2.1332 -2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6338 0.1099 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0976 0.5203 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0381 -1.6590 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6476 -0.1668 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9877 6.3387 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2231 6.2370 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2299 5.9012 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3845 4.2001 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5807 2.6265 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6417 3.6766 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 24 1 0 0 0 0
2 14 1 0 0 0 0
2 54 1 0 0 0 0
3 19 1 0 0 0 0
3 55 1 0 0 0 0
4 23 2 0 0 0 0
5 26 2 0 0 0 0
6 18 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 56 1 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
8 57 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 17 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 21 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 2 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
25 33 1 0 0 0 0
25 34 1 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 59 1 0 0 0 0
28 30 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 32 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 32 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide
4.2 InChl
InChI=1S/C26H41N3O4S/c1-15(2)27-21(32)12-17-22-18(13-19-25(17,3)11-10-20(31)26(19,4)14-30)34-24(28-22)29-23(33)16-8-6-5-7-9-16/h15-17,19-20,30-31H,5-14H2,1-4H3,(H,27,32)(H,28,29,33)/t17-,19+,20-,25+,26+/m1/s1
4.3 InChlKey
ZEIFKARIOXKPFD-BTMGPYGNSA-N
4.4 Canonical SMILES
CC(C)NC(=O)C[C@@H]1C2=C(C[C@H]3[C@]1(CC[C@H]([C@@]3(C)CO)O)C)SC(=N2)NC(=O)C4CCCCC4
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
