3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 78 0 1 0 0 0 0 0999 V2000
6.7877 2.6314 -1.0712 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8506 -4.5513 1.0491 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6852 -0.2363 0.3442 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3184 -0.9190 -1.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2723 1.4208 2.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0002 1.3822 1.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8419 1.3835 1.9843 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3242 0.2121 -0.2873 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3857 -3.8347 1.0409 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9312 -3.1458 1.3585 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0718 -3.8037 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7834 -2.3837 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2243 -4.2413 2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9028 -2.5308 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6633 -2.4413 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 -0.8958 0.7581 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0832 -0.9891 -2.0989 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0137 -0.3481 -1.0293 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0909 1.2024 -1.1305 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1247 2.8861 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0514 -0.2586 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6901 -0.9742 -3.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1491 1.7991 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8575 2.2343 1.3618 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0180 1.3726 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2990 1.7347 -1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2688 0.8668 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8269 3.7547 1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7550 3.8483 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9525 -0.3195 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0990 0.3528 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2258 0.9791 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2706 2.3006 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2215 0.9848 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5515 0.5269 -1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1613 -2.9004 2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7195 -4.6827 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3447 -3.8614 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3789 -2.4931 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7789 -2.8462 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6246 -4.4049 3.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 -3.4659 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7613 -5.1721 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2308 -1.6756 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6126 -2.4654 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0205 -2.8200 -2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5433 -3.0949 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0208 -0.8012 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1560 -0.4016 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6148 -0.5984 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1760 1.5526 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6513 -1.4966 -3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8362 0.0490 -3.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0206 -1.4631 -4.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2276 3.0318 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7357 1.9226 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5982 0.4931 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3548 1.3207 -2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2418 1.5105 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2440 2.8246 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7356 4.2190 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1276 3.1678 2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1684 4.5565 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1188 4.6628 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2111 3.3653 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6520 4.3006 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9874 0.0645 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7163 0.2702 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0622 -1.3494 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8215 -0.5677 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1161 0.3778 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4736 1.1302 2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 3.0733 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6688 0.6769 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3524 1.0641 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6809 -0.5411 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 16 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 70 1 0 0 0 0
5 24 1 0 0 0 0
5 72 1 0 0 0 0
6 23 2 0 0 0 0
7 27 2 0 0 0 0
8 32 1 0 0 0 0
8 34 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 21 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
19 26 1 0 0 0 0
19 51 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 2 0 0 0 0
22 52 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
24 55 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 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 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 32 1 0 0 0 0
31 71 1 0 0 0 0
32 33 2 0 0 0 0
33 73 1 0 0 0 0
34 35 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3S,7S,10R,11S,12R,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
4.2 InChl
InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17-,20+,21+,22+,24+,27-/m1/s1
4.3 InChlKey
QXRSDHAAWVKZLJ-ZAYBSCONSA-N
4.4 Canonical SMILES
C[C@@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)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
