3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
-1.7775 1.9358 2.9885 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6646 -0.0097 -1.7152 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5148 1.7237 0.5273 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0499 -0.6388 1.6124 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6408 0.5644 -1.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 -1.8661 3.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5266 0.6938 0.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0006 -1.3289 -3.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3553 2.0881 0.5524 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3967 -1.1475 0.2400 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8125 -1.0029 -0.4919 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9146 -0.7903 -0.5554 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0636 -0.1283 0.2842 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2306 -2.5478 0.9577 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1155 1.4176 0.2882 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4412 -0.4496 -0.3469 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3651 0.4745 -0.3683 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3751 -2.7731 1.9623 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8867 -1.8491 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7985 -1.4631 -1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7077 -2.5831 1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1216 -3.7629 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 2.2780 1.2868 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3061 0.6810 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0280 -1.8035 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5302 1.5927 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 2.3236 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6582 2.3923 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4772 -0.2573 -2.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1271 2.4303 2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5332 1.4125 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6443 0.9903 -3.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8064 1.4033 -1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4372 -0.4278 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3038 -1.7538 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6971 -2.5288 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9337 1.8078 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4576 -0.3370 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5194 0.6390 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3069 -3.7871 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8972 -1.8146 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4318 -0.6866 -2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8043 -1.7148 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1763 -2.3491 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5589 -3.0936 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0356 -3.9377 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0613 -4.6700 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7093 -3.6801 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6357 3.3114 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7320 -0.1761 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2413 -1.8731 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9784 -1.9650 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3558 -2.6215 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6598 1.7781 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1413 3.1414 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9698 -2.0448 3.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8525 2.4444 3.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1862 2.5478 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3320 1.6731 -3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0518 0.7290 -4.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6740 1.4693 -3.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2320 0.3966 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5264 2.0831 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6123 1.7455 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 12 1 0 0 0 0
2 29 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 13 1 0 0 0 0
4 50 1 0 0 0 0
5 17 1 0 0 0 0
5 31 1 0 0 0 0
6 18 1 0 0 0 0
6 56 1 0 0 0 0
7 24 2 0 0 0 0
8 29 2 0 0 0 0
9 31 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 36 1 0 0 0 0
15 23 1 0 0 0 0
15 37 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
16 38 1 0 0 0 0
17 26 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 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 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 27 1 0 0 0 0
23 49 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 30 2 0 0 0 0
28 55 1 0 0 0 0
29 32 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 33 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17R)-2-acetyloxy-8-chloro-3,16-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate
4.2 InChl
InChI=1S/C24H31ClO8/c1-11-7-8-17(31-14(4)26)23(6)10-9-16(28)12(2)18(23)20(32-15(5)27)24(30)13(3)22(29)33-21(24)19(11)25/h7-10,12-13,16-21,28,30H,1H2,2-6H3/b8-7-/t12-,13-,16+,17-,18+,19-,20-,21-,23+,24+/m0/s1
4.3 InChlKey
MPASIZKJSCYVKP-XNCWFYBWSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H](C=C[C@]2([C@H]1[C@@H]([C@@]3([C@H](C(=O)O[C@H]3[C@H](C(=C)/C=C\[C@@H]2OC(=O)C)Cl)C)O)OC(=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
