3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
-4.7518 1.5778 2.4184 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4510 1.4530 -0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0668 2.7233 0.3103 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2387 -0.0640 -0.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1467 -1.9965 -1.9703 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3014 3.9977 -1.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0292 -3.0733 2.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7545 -1.3630 -1.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3980 -0.8751 2.4085 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5940 -1.0807 0.7241 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7606 -3.0816 -2.6928 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5937 1.7522 0.9637 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4161 2.2773 0.1167 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0357 1.6655 0.1130 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6409 0.9672 -1.2005 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4494 0.5718 1.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7352 2.6833 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2705 -0.2877 -1.0314 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7339 -0.8197 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1019 2.0812 -1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4825 -1.6202 -0.7613 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5374 3.0645 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7525 -1.2204 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4548 -1.5422 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3310 2.2537 -3.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4523 -0.6657 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 -1.7618 1.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3936 -0.3478 0.9677 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4005 -2.7281 -2.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7245 1.1638 1.0012 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7678 -0.8670 2.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2209 -3.0484 -4.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4449 1.6581 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5248 -3.4473 3.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4201 3.3170 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9195 1.0143 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 0.6932 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4696 0.6039 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1599 0.7111 2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6010 3.1632 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8144 3.4729 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6828 2.1349 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7876 -0.4001 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7278 -1.5665 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7435 -0.8366 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2416 -2.4012 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1331 -1.0891 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0188 1.5243 -3.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8679 3.1167 -3.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8033 1.7439 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5216 -0.9896 3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9933 -0.1894 2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3196 -1.8562 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5278 -2.1231 -4.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6192 -3.6346 -4.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0938 -3.6392 -3.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 -2.0290 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4075 1.1559 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6355 2.7356 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8376 1.4893 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7160 -4.5142 3.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5543 -3.2744 3.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0413 -2.8898 4.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 29 1 0 0 0 0
6 22 2 0 0 0 0
7 27 1 0 0 0 0
7 34 1 0 0 0 0
8 26 2 0 0 0 0
9 27 2 0 0 0 0
10 28 1 0 0 0 0
10 57 1 0 0 0 0
11 29 2 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
16 19 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 21 1 0 0 0 0
18 43 1 0 0 0 0
19 23 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 25 2 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 27 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,2S,4R,7Z,9S,10S,11R)-9-acetyloxy-10-(3-chloro-2-hydroxy-2-methylbutanoyl)oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
4.2 InChl
InChI=1S/C23H29ClO10/c1-10-14-16(33-21(28)23(5,29)11(2)24)15(31-12(3)25)13(20(27)30-6)8-7-9-22(4)18(34-22)17(14)32-19(10)26/h8,11,14-18,29H,1,7,9H2,2-6H3/b13-8-/t11?,14-,15+,16+,17+,18+,22-,23?/m1/s1
4.3 InChlKey
MSWKJHPZUAQCMP-CRGBQSSLSA-N
4.4 Canonical SMILES
CC(C(C)(C(=O)OC1C2C(C3C(O3)(CCC=C(C1OC(=O)C)C(=O)OC)C)OC(=O)C2=C)O)Cl
4.5 lsomeric SMILES
CC(C(C)(C(=O)O[C@H]1[C@@H]2[C@@H]([C@H]3[C@](O3)(CC/C=C(/[C@@H]1OC(=O)C)\C(=O)OC)C)OC(=O)C2=C)O)Cl
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
