3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
0.4244 2.7269 -0.2401 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.6482 -0.5871 -1.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6598 1.7143 -0.3596 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7348 -1.7431 2.4667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0655 0.3888 0.6628 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9043 -2.9071 0.6346 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7315 3.4050 -0.2786 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9086 -1.5744 -1.5018 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6967 -0.4437 0.8077 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0333 0.4988 -0.4308 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5557 0.6738 -0.8042 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1461 -0.8226 0.7318 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5249 -1.7505 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2425 -0.7212 -0.8215 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2483 1.8408 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0094 -1.5216 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9971 0.2253 2.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3027 0.3973 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3288 1.6571 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6613 1.2589 -2.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8145 1.5755 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6228 -1.6129 1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8024 -2.0741 1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5523 1.5653 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9449 1.9374 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1509 -3.4963 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8235 1.2333 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4406 3.0050 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -2.6026 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1593 1.6147 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5595 2.6976 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1644 -2.0059 -1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2119 -2.3670 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8466 -1.1837 -2.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 -1.0018 -2.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6066 -0.0385 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0333 -1.4380 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1341 -2.3667 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4157 -2.3512 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8522 -1.3111 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3156 2.3729 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6663 2.4941 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5164 -2.4912 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4831 -1.0314 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7826 -0.4563 3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0437 0.4931 2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 1.1283 2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3793 1.3299 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9072 2.6670 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6816 1.2607 -2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0559 0.6748 -2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3058 2.2939 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2336 -2.5005 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6305 -0.9986 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7955 -0.3819 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7102 2.3964 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0671 -3.1725 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7731 -3.6878 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9232 -4.4561 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4925 0.3873 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8459 3.6032 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8649 1.0809 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5907 3.0349 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1001 -2.1689 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8024 -2.8115 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3306 -0.7006 -3.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7835 -0.3686 -3.1702 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 55 1 0 0 0 0
3 19 1 0 0 0 0
3 56 1 0 0 0 0
4 23 2 0 0 0 0
5 18 1 0 0 0 0
5 24 2 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
6 57 1 0 0 0 0
7 28 1 0 0 0 0
7 31 2 0 0 0 0
8 33 1 0 0 0 0
8 35 2 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 36 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 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 21 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 2 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
24 25 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 29 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 30 2 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
29 32 1 0 0 0 0
29 33 2 0 0 0 0
30 31 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
32 34 2 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
34 35 1 0 0 0 0
34 66 1 0 0 0 0
35 67 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)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
4.2 InChl
InChI=1S/C27H32N4O3S/c1-26-8-7-22(33)27(2,16-32)21(26)12-20-24(31-25(35-20)18-6-4-10-29-15-18)19(26)11-23(34)30-14-17-5-3-9-28-13-17/h3-6,9-10,13,15,19,21-22,32-33H,7-8,11-12,14,16H2,1-2H3,(H,30,34)/t19-,21+,22-,26+,27+/m1/s1
4.3 InChlKey
RJKCPYWEUTYAGS-XXRFDWDESA-N
4.4 Canonical SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)NCC4=CN=CC=C4)N=C(S3)C5=CN=CC=C5)(C)CO)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
