3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-4.8938 1.0681 -0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5041 -0.0458 -0.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1089 -3.2124 -0.9957 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0438 2.3809 0.1838 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4533 1.5921 1.0331 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5202 -4.4857 0.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8714 0.2651 2.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7748 2.2985 2.4799 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7111 3.2549 -1.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6929 0.6707 -0.7607 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7626 -0.3252 -0.3791 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3430 -1.3971 0.5136 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2994 0.0112 0.4816 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6386 -1.9817 -0.8734 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4900 0.8023 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6133 1.1459 -2.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5901 1.1283 -0.1146 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6760 -1.2028 0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5499 -2.4389 1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0985 -2.3125 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9997 1.1673 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 -3.5078 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0181 -1.6017 -1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7271 -0.3102 -2.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1360 1.0753 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2857 0.9535 -1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0629 -2.4807 2.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1876 1.3362 1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4446 -2.0781 -1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1043 3.3460 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5831 4.6013 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1347 0.2828 3.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3854 -0.7455 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2557 -1.3623 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5485 0.2781 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2707 -1.3414 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5846 1.1013 -2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9105 0.5301 -2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2649 2.1834 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5793 0.9906 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2034 -0.7065 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0995 -2.1025 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6789 -1.5138 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4275 -3.2218 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1509 -0.3802 -3.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6575 -0.1797 -2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0897 1.1378 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 1.8411 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3615 1.0020 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8522 -1.6926 3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6995 -3.2946 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5930 -3.0328 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1195 -1.3482 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7407 -2.2188 -2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6568 4.4207 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4264 5.3674 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1714 4.9670 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6910 -0.6237 3.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1949 0.2859 4.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7441 1.1534 3.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 17 1 0 0 0 0
4 30 1 0 0 0 0
5 15 2 0 0 0 0
6 22 2 0 0 0 0
7 28 1 0 0 0 0
7 32 1 0 0 0 0
8 28 2 0 0 0 0
9 30 2 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 18 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
14 20 1 0 0 0 0
14 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 27 2 0 0 0 0
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 25 2 0 0 0 0
21 28 1 0 0 0 0
23 24 1 0 0 0 0
23 29 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 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-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
4.2 InChl
InChI=1S/C23H28O9/c1-11-8-7-9-15(21(26)28-6)18(29-14(4)24)19(31-22(27)23(5)13(3)32-23)17-12(2)20(25)30-16(17)10-11/h9-10,13,16-19H,2,7-8H2,1,3-6H3/b11-10-,15-9+/t13-,16-,17+,18+,19+,23-/m1/s1
4.3 InChlKey
JIEVJXRUYDZFTD-YIGWZEPZSA-N
4.4 Canonical SMILES
CC1C(O1)(C)C(=O)OC2C3C(C=C(CCC=C(C2OC(=O)C)C(=O)OC)C)OC(=O)C3=C
4.5 lsomeric SMILES
C[C@@H]1[C@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H](/C=C(\CC/C=C(\[C@@H]2OC(=O)C)/C(=O)OC)/C)OC(=O)C3=C
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
