3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 74 0 1 0 0 0 0 0999 V2000
6.9729 -0.4566 -1.4061 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3418 -3.3200 2.3831 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5302 -1.9254 -1.9014 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2986 0.8309 -2.7202 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1589 -0.8568 0.8965 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1118 -1.6218 -1.2816 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0342 -1.3703 0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5883 -2.5027 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2413 -2.4566 1.2418 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5911 0.0072 -0.4606 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5673 -1.5104 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8921 -3.9254 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7502 -2.1514 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6434 0.7517 -1.4466 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9863 -2.8754 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0335 0.5167 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 2.1524 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1970 -1.7171 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4486 2.7614 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2415 2.7802 -2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9349 0.3082 0.5322 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0341 4.1284 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9752 4.0694 1.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6680 1.3832 1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 3.9015 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1357 2.7476 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 -0.0790 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0924 5.1691 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 -0.6230 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1672 0.0051 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5541 -0.3499 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4296 0.2710 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3121 -1.5184 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1913 -2.5236 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1069 -1.4515 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2137 0.1441 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1562 -4.2693 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9354 -4.6641 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8639 -3.9469 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6981 -2.0745 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8839 -2.9158 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5798 -1.1997 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7475 0.1415 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2245 -3.5445 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2951 -3.4372 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5246 0.1619 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6375 0.1683 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0788 1.6098 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2781 -4.2397 2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0822 2.2503 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5822 0.6782 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4442 -0.0776 -3.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4774 2.0613 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 3.6593 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8179 3.0786 -2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7199 4.7787 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9335 4.6051 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2299 3.2944 2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0174 5.0088 2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1290 1.1485 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4080 1.3863 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1663 2.7823 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1216 5.9167 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5353 5.5850 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1222 5.0055 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1966 -0.6305 2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7832 -0.0329 2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2219 -1.6720 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7169 0.4342 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2646 1.0869 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0169 -2.0422 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6078 -3.2093 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6290 -3.1211 1.1302 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 9 1 0 0 0 0
2 49 1 0 0 0 0
3 11 2 0 0 0 0
4 14 1 0 0 0 0
4 52 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 18 2 0 0 0 0
7 31 1 0 0 0 0
7 33 2 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 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 14 1 0 0 0 0
10 16 1 0 0 0 0
10 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 24 1 0 0 0 0
21 27 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 31 1 0 0 0 0
30 69 1 0 0 0 0
31 32 2 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,7R,8R,9E,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-9,13-diene-2,6-dione
4.2 InChl
InChI=1S/C27H39NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h10-11,13,15,19,22-23,25,29,31H,8-9,12,14H2,1-7H3/b16-11-,17-10+,18-13+/t19-,22+,23+,25+/m1/s1
4.3 InChlKey
OQUHUZWYEYDRMH-JGMJILQLSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H](/C(=C/CC/C(=C\C[C@H](OC(=O)C[C@@H](C(C1=O)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/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
