3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 89 0 1 0 0 0 0 0999 V2000
7.2560 -1.4937 0.5366 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7277 2.8749 0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2843 -0.6217 0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2043 2.0121 -0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7890 0.9903 2.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0292 0.6568 -1.8254 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3487 -3.7370 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9180 -0.1035 1.8069 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5743 -3.3034 -0.4402 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8486 -2.7934 0.5402 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8843 1.7839 -0.1234 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4274 2.1450 0.3052 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4650 0.9292 0.2021 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4213 0.4474 0.5225 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0130 1.2925 0.5698 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4711 2.5161 -0.2732 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9905 -0.3028 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4104 -0.1611 1.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6545 -0.4878 -0.7067 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8871 3.3714 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0665 1.6028 -1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4482 3.7271 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0793 0.4779 -1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9755 0.1049 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9436 2.8835 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7398 0.6726 1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4443 0.4851 0.5150 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8364 1.6843 -0.3373 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0796 1.6051 2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6073 -1.6234 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6827 -0.3343 0.4126 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0739 0.9124 -0.4173 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1456 -2.9634 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9265 -1.6004 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5002 -1.5852 -0.0224 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4709 -1.7162 -1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4092 -2.9491 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8745 -0.4102 -2.2500 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7316 -0.5344 -3.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1007 -3.0029 1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6860 -3.4513 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4744 2.4537 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4446 0.6328 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 2.2216 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3489 -0.5510 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 -1.1790 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7544 -1.1377 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3636 0.4751 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6994 -0.9200 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5248 4.2425 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9297 3.1874 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1346 1.2937 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4190 2.5146 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4027 4.1181 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1127 4.5411 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0909 0.8743 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0283 0.0269 -2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8488 -0.2444 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7439 -0.7661 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1037 3.2254 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 3.7248 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6335 0.7073 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5374 1.0756 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1035 -0.2563 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5895 1.3719 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7376 1.4420 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5452 2.4346 2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5444 3.0751 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0835 1.2499 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4682 -3.4145 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6813 -2.9668 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5612 -0.7827 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4473 -1.9749 -1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1043 -2.5464 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9143 -0.1442 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0138 -0.9662 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6926 -0.7386 -4.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3673 -1.3322 -4.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0087 0.4068 -4.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2734 -2.8275 2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7858 -3.7748 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3634 -4.3792 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
1 40 1 0 0 0 0
2 11 1 0 0 0 0
2 68 1 0 0 0 0
3 27 1 0 0 0 0
3 31 1 0 0 0 0
4 28 1 0 0 0 0
4 32 1 0 0 0 0
5 29 2 0 0 0 0
6 32 1 0 0 0 0
6 38 1 0 0 0 0
7 33 1 0 0 0 0
7 37 1 0 0 0 0
8 31 1 0 0 0 0
8 76 1 0 0 0 0
9 37 2 0 0 0 0
10 35 1 0 0 0 0
10 41 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 29 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 23 1 0 0 0 0
19 30 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 27 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 28 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 62 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
30 33 1 0 0 0 0
30 34 2 0 0 0 0
31 32 1 0 0 0 0
31 35 1 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 37 1 0 0 0 0
34 72 1 0 0 0 0
35 36 1 0 0 0 0
36 38 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
38 39 1 0 0 0 0
38 75 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
40 41 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
41 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,5S,7R,9R,10R,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)spiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-14-carbaldehyde
4.2 InChl
InChI=1S/C31H41NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h9,11,16-17,19-24,26,35-36H,3-8,10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28-,29+,30-,31-/m1/s1
4.3 InChlKey
DONIPVCAKBPJLH-DMSJIHDJSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@@]2([C@]3([C@@H](O1)O[C@@H]4C[C@@H]5CC[C@@H]6[C@@H]([C@]5(C[C@H]4O3)C=O)CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)N=CCS2
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
