3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-1.3634 2.5790 1.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3297 -1.9416 1.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0227 3.0252 -0.5383 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6608 2.5391 -1.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2314 -0.1047 0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2371 1.3603 -2.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2843 -2.5478 0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0556 -0.4720 -2.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4008 -0.7643 -1.8859 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3614 0.4329 1.4031 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1646 0.7952 0.1252 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5934 0.0961 -0.0373 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1636 0.7724 1.2311 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0979 2.3354 0.2817 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4721 -1.0165 1.8609 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4640 -1.4205 0.3671 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3866 2.2915 0.9231 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9623 1.4143 2.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3243 2.8563 -0.0390 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8987 -1.5682 1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8114 -0.1982 0.2415 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0053 0.0681 -1.5489 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7170 0.8016 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7301 -2.2245 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8025 2.6823 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5180 -1.6507 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2730 -0.7394 -1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5534 -1.9052 -0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0191 -3.4487 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9100 -0.4183 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4030 -0.2448 -0.6052 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1626 -1.5586 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9042 0.8503 -1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6983 -2.6761 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6196 0.4734 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6565 0.5991 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1156 -1.1132 2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7174 -1.8729 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2364 2.8130 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8358 1.0268 2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2523 1.7143 3.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3386 3.9508 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5483 -1.0884 2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8496 -2.6291 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4671 -0.0137 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2093 -0.3952 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8439 1.8482 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5473 0.7727 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6960 0.3363 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8971 3.7737 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0553 2.3096 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5441 2.3164 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7242 3.9438 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 1.5959 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4438 -2.4830 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3422 1.2727 -3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1797 -4.1497 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9084 -3.9838 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1976 -3.1766 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5738 0.0827 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0461 -1.8895 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2336 -1.3881 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7654 0.5741 -2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3628 1.7873 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9698 1.0431 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6867 -2.3502 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 -3.0283 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3769 -3.5316 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 14 1 0 0 0 0
3 53 1 0 0 0 0
4 19 1 0 0 0 0
4 54 1 0 0 0 0
5 21 1 0 0 0 0
5 30 1 0 0 0 0
6 22 1 0 0 0 0
6 56 1 0 0 0 0
7 26 2 0 0 0 0
8 27 2 0 0 0 0
9 30 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 26 1 0 0 0 0
21 45 1 0 0 0 0
22 27 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
27 28 1 0 0 0 0
28 55 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 60 1 0 0 0 0
32 34 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
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-methylbutanoate
4.2 InChl
InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10-,12-,13+,15-,16-,17-,18-,19-,22-,23-,24+,25+/m1/s1
4.3 InChlKey
GCIFFNDSOLTCAI-NBEYFOSASA-N
4.4 Canonical SMILES
CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)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
