3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
1.3016 1.2229 -1.2217 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0734 0.0144 -0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6945 -1.4869 -0.3284 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8099 -1.3743 -0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4733 1.2888 0.2014 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7998 0.1711 0.9921 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6134 -0.1862 0.3621 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6182 2.2888 -0.5343 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5127 1.0712 0.1832 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8602 2.1679 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9435 0.7541 -0.3284 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8946 1.6431 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6311 -0.4206 0.4050 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7366 -1.0711 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3603 -1.2730 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7066 -1.6346 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6508 0.6272 2.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7929 0.4049 0.5656 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1886 -0.7718 1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0655 0.3686 -1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7247 -0.7852 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4787 -0.1881 -1.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2357 0.0191 1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9125 -1.0528 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5747 -1.7977 -2.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4325 -0.6007 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9831 3.2928 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6495 1.5048 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0584 2.0077 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3240 3.1305 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5477 1.6643 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9072 2.1141 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2927 2.3826 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7387 -1.4755 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3648 -1.8680 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5274 -0.9480 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7607 -2.1876 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5332 -2.1145 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1912 -2.4014 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2566 -0.1706 3.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6050 0.9259 2.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0049 1.4979 2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7466 0.6891 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2186 -0.5413 2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7656 -1.6944 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3280 -0.3925 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9335 1.2226 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5408 -0.9467 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2059 0.6104 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7455 -0.8146 2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 0.4034 2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9831 0.8076 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7034 -1.1429 -3.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5478 -2.1678 -2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2480 -2.6531 -2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 21 2 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 31 1 0 0 0 0
12 18 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,5R,7R,9S,11R,12R,16S)-2,16-dimethyl-15-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
4.2 InChl
InChI=1S/C21H30O4/c1-12(22)24-13-6-9-20(3)16-7-8-19(2)15(4-5-17(19)23)14(16)10-18-21(20,11-13)25-18/h13-16,18H,4-11H2,1-3H3/t13-,14+,15-,16+,18+,19+,20-,21+/m1/s1
4.3 InChlKey
RUQCGCWODJEVJZ-KEVSMLNESA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]([C@@H]3C[C@H]5[C@]2(C1)O5)CCC4=O)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
