3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
1.3684 -1.7072 -1.1711 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8276 3.2182 -0.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0390 1.2109 -1.3831 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8195 2.2238 0.7113 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3222 1.6620 -0.2874 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8536 -1.0202 -2.7343 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4731 -0.7420 1.0975 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3838 0.3803 0.8864 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1162 -0.0950 0.9606 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9329 -0.2274 0.7426 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1354 -1.9831 0.2324 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3292 -1.3221 0.0290 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3241 -2.4488 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9946 1.3172 0.6223 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7223 1.1330 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5361 -1.1697 2.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0633 1.8327 -0.4715 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8049 -1.7981 0.0398 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5440 -0.9999 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5467 -0.3786 2.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0790 1.0336 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5730 -1.2240 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4161 1.8586 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7354 -0.6310 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4144 0.6595 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0718 -2.8709 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2219 2.0880 -1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5026 1.1411 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 -0.4604 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7735 -2.8343 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1269 -1.0005 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5173 -2.8802 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4612 -3.2608 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 1.7326 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3856 -1.8408 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6613 -1.7247 2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6593 -0.2999 3.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5025 1.6734 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0536 -2.2363 1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8873 -1.9879 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4292 -0.4973 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3288 -1.3976 2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6255 -0.2487 2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0612 0.3141 3.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8052 1.6431 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1027 1.4307 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4324 2.9468 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7443 -0.8658 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1371 -3.1258 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5376 -3.7985 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7659 -2.5328 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 3.5327 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2201 2.4720 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4765 1.2785 -2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9371 2.9014 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 52 1 0 0 0 0
3 15 2 0 0 0 0
4 21 2 0 0 0 0
5 25 1 0 0 0 0
5 27 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 24 1 0 0 0 0
18 26 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,6S,7S,9R,13S,14R,15S,17S)-15-hydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11,16-trione
4.2 InChl
InChI=1S/C21H28O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14,16,18,23H,7-8H2,1-5H3/t9-,10-,11+,12+,14-,16+,18-,20-,21+/m1/s1
4.3 InChlKey
METCZOHMWLJDQD-JWLDMVDISA-N
4.4 Canonical SMILES
C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@H]2C(=O)[C@H]([C@@H]([C@@H]4CC(=O)O3)C)O)C)C)OC
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
