3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
-1.0525 -2.9521 -0.1860 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 1.7932 0.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6044 3.2272 1.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8670 -1.7722 1.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3640 3.0366 -1.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1889 -0.3751 -0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2720 -1.4946 -0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 -0.3282 0.1259 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8074 -1.6460 -0.7485 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8193 0.6179 -0.1585 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1328 -0.0674 0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2262 -2.2623 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3746 -1.2607 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2283 0.3392 -0.0482 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7507 -2.6987 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0880 1.1082 0.0866 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6127 -1.3725 -2.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1505 -0.7170 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4038 -2.0695 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2175 2.1788 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9358 1.3832 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3810 0.8827 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9132 -1.4718 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2039 -0.4251 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4811 -0.5894 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8235 0.7882 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7297 1.8479 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3872 0.4704 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0115 1.6891 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6342 -1.9369 2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3405 4.0770 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7093 -0.6291 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7755 0.9563 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1084 -0.4200 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3720 -3.1088 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 -2.6741 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3243 -1.7440 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4490 -0.9510 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1955 0.8494 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0209 -3.0958 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7327 -3.5469 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2917 1.3956 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7367 -2.2967 -2.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 -0.9849 -2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3373 -0.6530 -2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5903 2.2531 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0893 1.7633 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0514 0.9570 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9435 0.0441 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0151 1.7744 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1945 0.6742 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7210 -2.4007 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8511 0.9418 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3877 0.3526 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7647 2.4696 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5672 -1.8520 2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9745 -2.9352 2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2008 -1.1955 2.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6170 4.3768 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2125 3.8059 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8800 4.9488 -1.6935 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 10 1 0 0 0 0
2 20 1 0 0 0 0
3 20 2 0 0 0 0
4 25 1 0 0 0 0
4 30 1 0 0 0 0
5 27 1 0 0 0 0
5 31 1 0 0 0 0
6 18 1 0 0 0 0
6 23 2 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 52 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 21 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 20 1 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 2 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
26 27 2 0 0 0 0
26 53 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aS,5aS,10S,10aS,10bS)-8-(2,5-dimethoxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
4.2 InChl
InChI=1S/C24H30N2O4S/c1-12-15-8-9-24(3)11-18-20(13(2)19(24)21(15)30-22(12)27)26-23(31-18)25-16-10-14(28-4)6-7-17(16)29-5/h6-7,10,12-13,15,19,21H,8-9,11H2,1-5H3,(H,25,26)/t12-,13-,15-,19+,21-,24-/m0/s1
4.3 InChlKey
OPHGOBFTAAQRKZ-GAWSVZDRSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]2CC[C@]3(CC4=C([C@H]([C@@H]3[C@H]2OC1=O)C)N=C(S4)NC5=C(C=CC(=C5)OC)OC)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
