3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
-4.5364 -1.6834 0.6285 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.7523 1.4634 -0.2133 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1868 1.9423 0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3781 -1.4361 -1.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3596 0.6174 0.8677 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2047 0.7541 -0.1704 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7340 -0.1364 0.1766 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4937 -1.3622 -0.1478 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4175 0.1840 0.1325 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8867 0.8406 -0.4068 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0994 -0.1149 -0.4782 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7752 -2.0833 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7016 0.9600 -0.3604 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9968 -1.1854 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7356 -1.9714 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6317 -1.6626 -1.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4510 0.5994 -0.4022 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9504 0.1896 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9460 -1.1298 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7737 2.3872 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5901 1.6212 -1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5559 -0.4208 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1151 -0.1371 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9773 1.0598 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8070 -1.1291 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5611 0.1730 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3606 1.6257 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1528 -0.4711 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6023 -0.7357 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0416 1.4043 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8475 -0.1626 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4093 0.2880 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7124 1.2592 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0477 -0.6342 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0527 -2.9050 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5666 -2.5645 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6624 1.0371 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9226 -0.7016 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8717 -1.8385 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5484 -2.0129 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9084 -3.0007 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1913 -1.2493 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6493 -2.7438 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5567 -1.2592 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4922 1.0891 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9551 3.0064 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7028 2.8857 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7371 2.3886 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3535 1.5918 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4165 1.1668 -2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5995 2.0469 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8936 2.4567 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9108 0.7425 2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2496 1.8529 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6300 -1.9432 -0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7873 -1.5503 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5869 2.4449 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4203 2.0207 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2196 -0.1028 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9615 -1.1927 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4776 -1.7607 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4854 2.2803 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8087 -0.6210 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 23 1 0 0 0 0
2 30 1 0 0 0 0
2 31 1 0 0 0 0
3 10 1 0 0 0 0
3 49 1 0 0 0 0
4 22 2 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 18 1 0 0 0 0
6 23 2 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 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
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
18 19 2 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 28 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 31 2 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
4.2 InChl
InChI=1S/C24H32N2O3S2/c1-14(23(28)26-7-9-29-10-8-26)17-4-6-24(3)12-18-20(15(2)19(24)21(17)27)25-22(31-18)16-5-11-30-13-16/h5,11,13-15,17,19,21,27H,4,6-10,12H2,1-3H3/t14-,15-,17+,19+,21-,24-/m0/s1
4.3 InChlKey
BJOXRXGBJVAFPV-IXMAWCDFSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]2[C@H]([C@H](CC[C@]2(CC3=C1N=C(S3)C4=CSC=C4)C)[C@H](C)C(=O)N5CCOCC5)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
