3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 72 0 1 0 0 0 0 0999 V2000
-7.4666 1.0078 0.2403 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4822 0.6373 -0.7113 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5534 3.6893 -1.6275 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1844 2.8265 -1.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6128 -0.3820 -0.9908 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8687 -1.0693 2.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5027 0.2994 -3.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3514 -0.0317 1.3024 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7809 1.5787 0.7511 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3273 0.3055 0.0640 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6705 -0.8810 0.9937 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3028 2.1834 0.1642 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7902 2.2569 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 2.4045 -1.0377 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8338 2.6126 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4167 -1.5235 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6616 -0.5471 2.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0349 3.1954 1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8399 -2.7412 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4982 1.3407 -2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0568 -2.3343 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1512 -3.4247 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6344 -1.3803 -0.7760 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6629 0.3733 -2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0224 -2.4810 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1851 -3.4448 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7852 -0.7319 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8348 -4.5044 -1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 -0.1320 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0092 -0.7302 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2168 -0.1202 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2615 0.3896 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4992 0.5457 1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9917 0.8132 2.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2175 1.2990 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5789 -0.0376 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1618 -1.6520 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1159 1.1747 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6771 2.4088 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5590 2.2029 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3554 3.4740 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3841 2.9980 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2352 0.1422 2.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5780 -0.1060 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9411 -1.4562 2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2767 4.2149 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6400 2.9809 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0170 3.1708 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6528 -3.4343 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1905 -3.2563 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5202 1.8036 -3.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4217 0.7580 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7522 -2.0526 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4912 -1.4232 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7493 -0.1600 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9369 -1.8087 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8122 -3.0738 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4196 -2.0545 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4486 3.7107 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7503 -4.2575 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5703 -5.0278 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3511 -4.0714 -2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1299 -5.2525 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5726 -0.8703 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0452 0.7503 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4038 0.2190 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1304 -1.1694 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3772 0.4313 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1450 1.8853 3.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9360 0.2919 3.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2666 0.4660 3.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
2 10 1 0 0 0 0
2 55 1 0 0 0 0
3 14 1 0 0 0 0
3 59 1 0 0 0 0
4 13 2 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 16 2 0 0 0 0
7 24 2 0 0 0 0
8 31 1 0 0 0 0
8 33 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 38 1 0 0 0 0
14 20 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
15 42 1 0 0 0 0
16 19 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 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 24 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 26 2 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
23 56 1 0 0 0 0
25 26 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 60 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 31 1 0 0 0 0
30 67 1 0 0 0 0
31 32 2 0 0 0 0
32 68 1 0 0 0 0
33 34 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,7R,8S,9R,13Z)-4,8-dihydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6,10-trione
4.2 InChl
InChI=1S/C26H37NO6S/c1-14-7-9-21(28)16(3)25(31)18(5)26(32)17(4)22(29)12-24(30)33-23(10-8-14)15(2)11-20-13-34-19(6)27-20/h8,11,13,16-18,22-23,25,29,31H,7,9-10,12H2,1-6H3/b14-8-,15-11+/t16-,17?,18+,22-,23?,25-/m0/s1
4.3 InChlKey
NSVRZISPMRJNOX-RIEHUXILSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]([C@H](C(=O)C([C@H](CC(=O)OC(C/C=C(\CCC1=O)/C)/C(=C/C2=CSC(=N2)C)/C)O)C)C)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
