3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
-2.5434 -1.6652 2.9516 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7970 3.1716 0.9168 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0619 -0.2741 -1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0082 0.6663 0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4049 0.9217 1.6067 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4994 -0.8094 0.5363 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9293 -1.6620 -0.6961 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0497 0.8188 0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9885 1.0904 -3.1729 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0153 2.7387 -0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4895 -3.0148 1.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3564 2.3334 0.8170 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1483 0.9011 0.2982 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5571 0.4003 -0.3259 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1818 0.7093 -0.5356 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2970 2.4547 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1674 3.5473 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7381 1.2875 0.2689 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5452 1.6076 1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5094 0.4422 0.2714 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8391 -1.1153 0.0501 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6301 0.6019 -1.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0823 -1.0071 0.2730 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7004 1.1657 -0.4234 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6617 -2.0308 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6476 -2.1482 1.2300 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8963 0.4194 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8416 2.6603 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4332 -2.9437 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1450 -2.3062 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7410 -0.0165 -2.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0652 1.5162 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6718 -2.6056 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5434 -4.1937 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1515 -1.3043 -3.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3268 0.7274 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7718 -3.0850 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 0.3218 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3212 1.6681 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7979 2.1375 2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5929 3.5002 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7583 4.4349 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0925 3.4169 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7309 2.2381 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4205 2.1245 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4752 0.6794 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1131 -1.1100 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 1.5643 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1219 -0.1910 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 0.5877 -2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0607 -1.4256 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7227 0.9851 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4168 -2.3727 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4915 -2.8514 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2197 0.6935 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9191 2.8885 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7494 3.0486 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9960 3.2143 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 -1.9181 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5102 -4.6766 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6744 -4.7683 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0066 -1.2224 -4.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 -2.1328 -3.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2008 -1.5092 -3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4430 0.0175 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3001 0.2042 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1837 1.4069 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3446 -3.5650 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4091 -2.2457 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3833 -3.8173 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 18 1 0 0 0 0
4 32 1 0 0 0 0
5 20 1 0 0 0 0
5 55 1 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
7 21 1 0 0 0 0
7 33 1 0 0 0 0
8 27 2 0 0 0 0
9 31 2 0 0 0 0
10 32 2 0 0 0 0
11 33 2 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 26 1 0 0 0 0
23 51 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 52 1 0 0 0 0
25 30 2 0 0 0 0
25 53 1 0 0 0 0
26 29 1 0 0 0 0
26 54 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 34 2 0 0 0 0
30 59 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3S,4S,7S,8R,10E,12R,13S,14R,17S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-14-yl] acetate
4.2 InChl
InChI=1S/C26H33ClO10/c1-12-7-8-17(34-14(3)28)24(6)18(35-15(4)29)9-10-25(11-33-25)20(24)22(36-16(5)30)26(32)13(2)23(31)37-21(26)19(12)27/h7-8,13,17-22,32H,1,9-11H2,2-6H3/b8-7+/t13-,17-,18-,19-,20+,21-,22-,24-,25-,26-/m1/s1
4.3 InChlKey
GTHKEJRKRGQZPU-LPYGGFNRSA-N
4.4 Canonical SMILES
C[C@@H]1C(=O)O[C@H]2[C@]1([C@@H]([C@H]3[C@@]([C@@H](CC[C@@]34CO4)OC(=O)C)([C@@H](/C=C/C(=C)[C@H]2Cl)OC(=O)C)C)OC(=O)C)O
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
