3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 97 0 1 0 0 0 0 0999 V2000
-0.3621 -0.7311 -1.3874 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 -1.7359 -1.7800 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2493 2.0702 1.5928 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1577 1.4792 -0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4328 -3.3921 -0.5506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1074 -2.3835 -2.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9400 2.1286 1.4089 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2969 0.0382 1.0894 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2761 1.3647 -0.5824 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7573 3.3905 1.1165 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4223 -1.6303 -0.1584 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5460 -0.7762 0.0408 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7237 -0.7721 0.8172 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8110 -1.6916 0.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2628 -1.5297 0.6003 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9167 -1.9274 -0.8291 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5335 -0.0412 0.7439 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8196 -0.1202 0.5545 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1939 0.7107 1.1063 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6371 0.7624 1.6301 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9232 -0.6563 -0.4275 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4071 -2.0426 -0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1328 -1.9991 -0.6024 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9391 0.4138 1.0763 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9748 -1.4924 -1.4227 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3745 -1.4071 2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5313 -2.3499 1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6222 1.9248 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0793 -0.4919 2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4573 -1.2398 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8187 -0.1613 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7408 1.3790 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3205 -0.7033 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5237 0.0284 2.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0565 0.5158 0.5339 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0966 -1.7752 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9296 2.8112 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2241 -2.2356 -3.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4139 -1.3678 0.8046 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9141 3.4720 -1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5475 2.7006 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3199 4.9134 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4994 2.7074 -2.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7100 -1.2578 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4013 3.1010 -3.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5184 -2.7405 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4331 -2.8787 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3531 0.3820 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 1.1729 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6590 0.4149 2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -0.0161 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6945 -2.8471 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7549 -2.2961 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8003 -0.4556 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2894 -2.2719 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2661 -1.8555 2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1175 -0.7108 2.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9640 -3.2874 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2987 -1.8048 2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5835 -2.6432 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2864 2.5085 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6494 2.3650 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0945 -1.5664 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0904 -0.1848 2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4970 0.0824 2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1424 -1.5827 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7825 0.3062 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5731 1.7902 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8273 0.2156 3.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4278 0.6156 2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8306 -1.0194 2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2327 -3.5684 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5259 1.0499 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8540 -2.7987 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2066 -2.5689 -3.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0471 -1.1988 -3.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4655 -2.8666 -3.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6254 -1.9015 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7514 3.2943 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 3.1307 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4267 2.7367 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2095 5.0896 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5731 5.2301 -2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5151 5.5544 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1915 1.6780 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4469 -1.5382 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7707 -0.1763 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9482 -1.7868 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6097 2.8942 -4.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1047 2.5088 -4.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6046 4.1576 -3.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 23 1 0 0 0 0
2 25 1 0 0 0 0
3 20 1 0 0 0 0
3 28 1 0 0 0 0
4 19 1 0 0 0 0
4 37 1 0 0 0 0
5 23 1 0 0 0 0
5 72 1 0 0 0 0
6 25 1 0 0 0 0
6 38 1 0 0 0 0
7 32 2 0 0 0 0
8 35 1 0 0 0 0
8 39 1 0 0 0 0
9 35 1 0 0 0 0
9 41 1 0 0 0 0
10 37 2 0 0 0 0
11 39 1 0 0 0 0
11 44 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
15 27 1 0 0 0 0
16 22 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 24 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 29 1 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 30 1 0 0 0 0
24 28 1 0 0 0 0
24 31 1 0 0 0 0
24 34 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 31 2 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
33 35 1 0 0 0 0
33 36 2 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
35 73 1 0 0 0 0
36 39 1 0 0 0 0
36 74 1 0 0 0 0
37 40 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
39 78 1 0 0 0 0
40 42 1 0 0 0 0
40 43 2 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
42 84 1 0 0 0 0
43 45 1 0 0 0 0
43 85 1 0 0 0 0
44 86 1 0 0 0 0
44 87 1 0 0 0 0
44 88 1 0 0 0 0
45 89 1 0 0 0 0
45 90 1 0 0 0 0
45 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R,4R,5S,6S,7R,10R,13S,14S)-5-[(1S,2S,3S,5R)-3-[(2S,5R)-2,5-dimethoxy-2,5-dihydrofuran-3-yl]-2-formyl-2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl]-1-hydroxy-3-methoxy-5,10,13-trimethyl-2,8-dioxatetracyclo[5.5.2.04,13.010,14]tetradec-11-en-6-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C34H46O11/c1-10-17(2)26(36)43-25-22-23-29(3,16-41-22)11-12-33(37)31(23,5)24(28(40-9)45-33)32(25,6)34-20(44-34)14-19(30(34,4)15-35)18-13-21(38-7)42-27(18)39-8/h10-13,15,19-25,27-28,37H,14,16H2,1-9H3/b17-10+/t19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30-,31-,32-,33-,34+/m0/s1
4.3 InChlKey
MCAJYKSSFZPHMZ-OXGNTKDUSA-N
4.4 Canonical SMILES
C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)(C=C[C@]4([C@@]3([C@@H]([C@]1(C)[C@]56[C@H](O5)C[C@H]([C@]6(C)C=O)C7=C[C@@H](O[C@@H]7OC)OC)[C@@H](O4)OC)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
