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
-1.5144 0.3607 -0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8261 -0.7605 1.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3389 3.2131 2.2076 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 -0.9412 -1.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7702 1.6297 1.6015 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0516 -3.2129 -0.9677 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8149 0.8061 -2.6123 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5969 1.7469 0.3391 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4515 1.2930 -1.0749 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6714 -0.0109 -0.8416 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0669 2.1284 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6885 2.6151 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4543 -1.1469 -0.1513 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2199 1.8585 1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9528 1.1927 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7597 -2.5234 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8365 2.5858 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5598 -2.6593 0.8355 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0649 -0.5261 0.4719 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5276 1.2471 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0641 -1.4928 -0.1727 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8750 -1.7998 0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4266 0.8375 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2320 -2.5961 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3865 -0.4671 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5928 -3.9946 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2818 0.3701 -1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5014 0.1059 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8202 0.1411 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0347 1.7727 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3070 -0.3831 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2207 3.2003 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6772 1.8430 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9914 3.6665 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8760 2.3555 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3846 -1.3009 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2024 1.5080 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 1.2451 2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4720 0.8108 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1815 0.5375 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3711 2.1810 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4939 -2.8062 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5279 -3.2413 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0454 3.0942 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2967 3.2206 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5791 -1.8576 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2582 -0.8930 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5625 -2.4387 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 -0.8744 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2194 -2.3659 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3560 -1.4814 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6768 -1.4809 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2879 0.1184 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5838 -4.8408 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4917 -4.0713 2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7219 -4.0990 2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0989 3.2608 3.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6244 -0.4966 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2641 1.1272 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3599 1.1185 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1246 -0.8648 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6097 0.5551 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7434 0.7654 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 51 1 0 0 0 0
3 14 1 0 0 0 0
3 57 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 23 1 0 0 0 0
5 60 1 0 0 0 0
6 24 2 0 0 0 0
7 27 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 34 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 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 24 1 0 0 0 0
18 26 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
20 23 2 0 0 0 0
20 27 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
25 28 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,6S,7R,8R,10R,13R,17R)-8,16-dihydroxy-4-(hydroxymethyl)-6,10-dimethyl-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione
4.2 InChl
InChI=1S/C22H34O7/c1-4-5-14-18-9-16(24)12(2)8-17(25)20-13(3)10-22(11-23,29-20)7-6-15(19(14)26)21(27)28-18/h12-14,17-18,20,23,25-26H,4-11H2,1-3H3/t12-,13+,14-,17-,18-,20-,22+/m1/s1
4.3 InChlKey
DDAHCKDQWUJWKG-VRWUSICCSA-N
4.4 Canonical SMILES
CCC[C@@H]1[C@H]2CC(=O)[C@@H](C[C@H]([C@H]3[C@H](C[C@@](O3)(CCC(=C1O)C(=O)O2)CO)C)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
