3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-2.5421 2.6172 -0.7400 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5620 3.1175 -0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4306 0.1312 0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 -0.8956 0.3982 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5867 4.2042 -0.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7398 -3.0320 -0.7137 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4714 -1.0561 -1.4964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2894 -2.5036 1.7457 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1638 2.3105 -1.0262 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2635 1.3938 -1.4292 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4147 1.7091 0.1725 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2292 0.1696 -0.5771 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0016 0.2826 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1159 1.7571 0.0171 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8855 1.3546 1.2681 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5611 3.2362 -2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 -0.7419 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9403 -0.1417 1.5461 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6041 -0.6647 2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1773 2.0557 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 3.2570 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 -2.1114 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4858 -0.5191 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4335 1.7506 1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3338 -2.7705 -0.6060 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9859 -2.0563 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2181 -2.0265 -1.5871 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6815 -0.5054 0.5411 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4664 -3.9029 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5431 -1.7654 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2845 -2.3609 -3.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4981 0.7529 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7681 -3.0459 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5696 1.2740 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7054 2.3046 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1127 -0.7097 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4171 1.1785 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4533 1.8610 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2742 3.4874 -2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3094 2.7840 -2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2646 4.1782 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6756 -0.2888 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2812 -0.0729 2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7853 -1.6722 2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4643 -2.8690 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0481 -2.2044 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5552 -2.3560 2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6638 0.8638 1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2689 2.3765 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4697 -0.9929 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3119 -0.4780 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9446 -4.5377 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 -3.5192 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2154 -4.5434 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3988 -1.7131 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9509 -1.8178 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4010 -1.9740 -3.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1687 -1.8974 -3.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3492 -3.4375 -3.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8731 0.7626 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3556 0.8213 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8879 1.6527 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9641 -3.2100 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3298 -3.0238 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4405 -3.9083 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 12 1 0 0 0 0
3 23 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 21 2 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
7 23 2 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 24 2 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 28 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
27 31 1 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
28 32 1 0 0 0 0
28 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 33 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,6R,7R,11R,12R,14S)-9,14-dimethyl-11-[(2S)-2-methylbutanoyl]oxy-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
4.2 InChl
InChI=1S/C25H32O8/c1-8-10(2)21(26)31-19-15-11(3)9-14(29-23(28)24(6)13(5)32-24)16-12(4)22(27)30-18(16)17(15)25(7)20(19)33-25/h10,13-14,16-20H,4,8-9H2,1-3,5-7H3/t10-,13-,14+,16+,17-,18-,19+,20+,24+,25-/m0/s1
4.3 InChlKey
ZJRIOUREULEGSG-ZXVXOCJFSA-N
4.4 Canonical SMILES
CC[C@H](C)C(=O)O[C@H]1[C@@H]2[C@@](O2)([C@H]3C1=C(C[C@H]([C@@H]4[C@@H]3OC(=O)C4=C)OC(=O)[C@]5([C@@H](O5)C)C)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
