3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
0.4861 2.9473 -0.3821 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.9623 0.7448 1.8800 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0296 3.4124 -0.3773 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6280 -2.4010 0.9013 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9812 2.8159 -1.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5373 -0.5182 -0.6231 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0835 -4.6295 0.7642 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0889 -0.3012 -2.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1933 0.3379 0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3999 1.0590 1.9325 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5691 0.4730 1.6457 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2741 -0.1674 0.2951 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1546 1.8216 1.3991 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1923 1.0499 -0.6929 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2332 2.0481 -0.0762 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1267 -1.1755 0.3143 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7840 1.6249 -1.0441 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6122 -1.5734 -1.0609 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8088 0.1824 2.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0032 0.7170 -2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5036 -0.6581 -1.5865 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9431 2.0525 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2147 -2.9897 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9939 -3.4817 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3122 -3.7699 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7936 -0.3449 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7703 -0.2203 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4520 -0.9048 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8567 0.5351 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9907 0.8207 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3306 0.5237 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5107 -0.0304 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1833 -0.7276 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9199 2.6584 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6254 0.7354 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2348 1.7790 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3143 -0.8435 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4391 -1.6092 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2193 0.7283 3.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7607 0.4788 2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8504 -0.8832 3.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1519 1.2719 -2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6493 0.5599 -2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1027 -1.1413 -2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6100 1.2247 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4986 2.7504 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7398 3.9195 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 3.2275 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2675 -3.4144 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1271 -4.7870 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7006 -0.3353 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3253 -1.0378 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 -1.9081 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9638 1.0046 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8569 0.3662 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0657 1.9067 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3762 -1.1028 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6290 0.4914 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4157 0.1213 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 15 1 0 0 0 0
3 47 1 0 0 0 0
4 16 1 0 0 0 0
4 24 1 0 0 0 0
5 17 1 0 0 0 0
5 48 1 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
7 24 2 0 0 0 0
8 26 2 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 31 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-4-acetyloxy-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C22H27ClO9/c1-9(5-6-29-11(3)24)19(26)30-12-7-22(28,8-23)14-15(21(4)18(32-21)16(14)25)17-13(12)10(2)20(27)31-17/h5,12-18,25,28H,2,6-8H2,1,3-4H3/b9-5+/t12-,13-,14+,15+,16+,17+,18-,21+,22+/m1/s1
4.3 InChlKey
UYIUZKCMTKDYRT-ROZFHUFVSA-N
4.4 Canonical SMILES
C/C(=C\COC(=O)C)/C(=O)O[C@@H]1C[C@@]([C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]4([C@@H]([C@H]2O)O4)C)(CCl)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
