3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-0.5418 3.4900 0.6028 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1754 -1.8157 -0.7159 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5370 -0.3784 1.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7462 -0.3745 -1.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8621 2.3524 -0.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0059 1.5677 -0.1731 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0313 -1.1489 -0.1005 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0443 3.7057 0.2275 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0161 -0.8093 0.1182 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0556 0.3408 -0.2454 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5873 -0.0280 -0.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5834 -0.3730 -0.4392 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4350 -2.1251 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8230 -1.3901 -0.8799 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6959 1.6781 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8973 -2.4954 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9180 -1.0717 1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2765 1.0590 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1700 -0.0464 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4068 1.0451 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2418 1.9667 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 -1.3089 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 -0.8989 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9870 2.8370 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2974 -0.7443 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1613 -1.7702 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2577 -1.9274 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0998 -2.9744 1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4583 -2.5954 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3607 -3.8210 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3862 3.4211 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2674 4.6333 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8799 0.5259 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6687 -0.3830 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2529 -2.0366 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8161 -2.9614 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6557 -1.2726 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2765 2.5018 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9309 1.6277 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1169 -3.4203 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1041 -2.7339 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2265 -1.8937 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8625 -1.3800 2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5634 -0.1984 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7169 -0.8038 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0760 0.9182 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3889 2.0126 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9978 1.1984 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4600 0.7779 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6902 -1.2058 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3611 -2.3535 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7318 -1.2849 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0382 0.4434 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7360 0.0303 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1345 -0.3113 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2165 -2.1222 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5533 -1.0066 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9500 -1.8763 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8554 -2.6594 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2203 -1.5852 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2401 -3.3773 2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6343 -3.7657 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8097 4.6508 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5248 -4.2796 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9205 -4.5776 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3381 -3.5441 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9492 5.4225 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3067 4.3708 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1998 4.9955 1.1286 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 52 1 0 0 0 0
3 19 1 0 0 0 0
3 53 1 0 0 0 0
4 23 2 0 0 0 0
5 31 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 26 1 0 0 0 0
8 24 1 0 0 0 0
8 31 1 0 0 0 0
8 63 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 33 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 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 21 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 29 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 29 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 32 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 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-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]acetamide
4.2 InChl
InChI=1S/C24H37N3O4S/c1-14-6-9-27(10-7-14)20(31)11-16-21-17(32-22(26-21)25-15(2)29)12-18-23(16,3)8-5-19(30)24(18,4)13-28/h14,16,18-19,28,30H,5-13H2,1-4H3,(H,25,26,29)/t16-,18+,19-,23+,24+/m1/s1
4.3 InChlKey
IFOSVYYIRGDWTF-LUDSIQSGSA-N
4.4 Canonical SMILES
CC1CCN(CC1)C(=O)C[C@@H]2C3=C(C[C@H]4[C@]2(CC[C@H]([C@@]4(C)CO)O)C)SC(=N3)NC(=O)C
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
