3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 1 0 0 0 0 0999 V2000
-5.7264 -0.6605 -1.2645 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2235 -3.1976 -0.8420 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3649 0.0650 -0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2740 2.4034 0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6132 -4.3520 0.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4157 1.9271 -0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0902 1.7801 1.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2021 0.1511 2.1720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2475 2.2527 2.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9346 3.1783 -1.8848 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4494 -1.3840 0.5849 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1052 0.0613 0.5637 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6058 -2.0146 -0.8047 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8056 1.1071 -0.1228 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4607 -2.3546 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0251 -2.4412 -1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2496 1.0672 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8584 -3.4246 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9343 -1.8046 -1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6713 -0.5124 -2.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3546 0.7268 -1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3227 0.8885 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5640 0.8834 -0.4917 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2711 0.9838 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8835 -2.3383 2.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3191 -2.3722 -2.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5534 1.2537 1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2546 -0.4798 -0.2464 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2449 1.1520 -1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4114 3.3398 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6679 -0.7005 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1847 4.6347 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5685 0.1809 3.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4044 -1.3949 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2596 0.3636 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2200 -1.3689 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7065 0.9475 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3330 -3.3591 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0146 -0.6300 -3.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6016 -0.3178 -2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9545 1.6292 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4125 0.7019 -2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3143 0.9011 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5725 -1.5507 3.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5433 -3.1032 2.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0696 -1.6774 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5285 -2.5528 -3.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4455 -3.3236 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5863 -1.2950 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1504 1.3604 -2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7157 0.3111 -2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 2.0396 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3901 0.0500 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1265 -1.6875 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8008 -0.6598 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0074 2.7792 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2550 4.5056 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0499 5.3935 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3212 4.9727 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0846 -0.7538 3.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6743 0.2552 4.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2481 1.0162 3.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 24 1 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 18 2 0 0 0 0
6 23 1 0 0 0 0
6 56 1 0 0 0 0
7 24 2 0 0 0 0
8 27 1 0 0 0 0
8 33 1 0 0 0 0
9 27 2 0 0 0 0
10 30 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 25 2 0 0 0 0
16 19 2 0 0 0 0
16 38 1 0 0 0 0
17 22 2 0 0 0 0
17 27 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
28 31 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 32 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 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
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3aS,4S,5S,6E,10Z,11aR)-5-acetyloxy-4-(3-chloro-2-hydroxy-2-methylbutanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
4.2 InChl
InChI=1S/C23H29ClO9/c1-11-8-7-9-15(21(27)30-6)18(31-14(4)25)19(33-22(28)23(5,29)13(3)24)17-12(2)20(26)32-16(17)10-11/h9-10,13,16-19,29H,2,7-8H2,1,3-6H3/b11-10-,15-9+/t13?,16-,17+,18+,19+,23?/m1/s1
4.3 InChlKey
BQXRLMULBZGQJI-VXIIXAFOSA-N
4.4 Canonical SMILES
CC1=CC2C(C(C(C(=CCC1)C(=O)OC)OC(=O)C)OC(=O)C(C)(C(C)Cl)O)C(=C)C(=O)O2
4.5 lsomeric SMILES
C/C/1=C/[C@@H]2[C@@H]([C@@H]([C@H](/C(=C\CC1)/C(=O)OC)OC(=O)C)OC(=O)C(C)(C(C)Cl)O)C(=C)C(=O)O2
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
