3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
0.3059 -2.5085 -1.9476 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.9898 0.0477 1.9838 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4507 -1.4249 0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9129 2.6328 -1.8497 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3604 -2.3472 1.3348 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1732 -0.1170 -1.4773 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5320 2.5439 0.4412 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3977 0.8191 -0.3635 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7041 -0.6524 0.1621 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1697 -0.9408 0.6690 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8114 1.0087 -0.4014 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9900 1.8545 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6222 0.2115 1.6100 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1554 -1.7315 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4443 1.5950 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9822 1.0885 -1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1393 -0.1760 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2030 -1.1712 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1673 -2.2495 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7543 -1.4011 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3416 2.3297 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1517 2.5195 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5117 -1.2859 -1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8402 -1.5999 -2.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9024 2.7096 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5552 1.3667 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8796 0.3262 1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8324 1.1700 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4874 -0.9240 1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4402 -0.0802 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7677 -1.1273 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6703 -2.4861 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -0.7427 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4819 0.9741 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9144 2.8681 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3996 1.8556 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0336 0.1798 2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7719 -1.7892 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1734 -2.7174 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7775 2.3535 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1013 1.7216 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5637 0.4254 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0646 0.9922 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 2.1160 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9457 -2.0172 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3430 -0.2990 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9749 -3.1291 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3880 -2.2159 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1117 -2.4342 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5690 2.3632 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8278 3.1914 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0375 -0.6598 2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5116 -2.3788 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8229 2.5057 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7573 -1.9098 -3.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3304 -2.3988 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4903 -0.7196 -2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8980 3.2150 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4238 3.3468 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8872 0.4641 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3662 1.9783 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9593 -1.7353 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4354 -0.1690 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6699 -2.3348 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9878 -3.5186 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3908 -1.8373 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 52 1 0 0 0 0
3 18 1 0 0 0 0
3 53 1 0 0 0 0
4 22 2 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 17 1 0 0 0 0
6 23 2 0 0 0 0
7 22 1 0 0 0 0
7 25 1 0 0 0 0
7 54 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 20 1 0 0 0 0
14 38 1 0 0 0 0
14 39 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 20 2 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
23 24 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 60 1 0 0 0 0
28 30 2 0 0 0 0
28 61 1 0 0 0 0
29 31 2 0 0 0 0
29 62 1 0 0 0 0
30 31 1 0 0 0 0
30 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
4.2 InChl
InChI=1S/C25H34N2O4S/c1-15-27-23-18(11-22(30)26-13-16-5-7-17(31-4)8-6-16)24(2)10-9-21(29)25(3,14-28)20(24)12-19(23)32-15/h5-8,18,20-21,28-29H,9-14H2,1-4H3,(H,26,30)/t18-,20+,21-,24+,25+/m1/s1
4.3 InChlKey
HSNDCJLKBHVHLE-WPQWVOAUSA-N
4.4 Canonical SMILES
CC1=NC2=C(S1)C[C@H]3[C@]([C@@H]2CC(=O)NCC4=CC=C(C=C4)OC)(CC[C@H]([C@@]3(C)CO)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
