3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 92 0 1 0 0 0 0 0999 V2000
-1.5453 -3.5055 1.2070 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0839 -0.2345 -0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4632 0.1030 -2.3924 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2265 1.4755 -0.5497 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1319 4.1333 1.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8457 3.6608 -0.5248 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0933 1.2427 3.2560 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5532 0.8006 1.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9540 -2.2227 1.6938 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1353 -3.7071 1.3593 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4419 -2.0322 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7068 -2.1504 3.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7622 -0.5627 1.0497 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2011 -3.7571 2.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2486 -2.4662 3.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2492 -5.0074 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2649 -0.3292 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1841 1.1579 -0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0831 -4.9886 -0.8693 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6533 1.5162 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4898 1.0969 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3299 1.3895 -1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2067 -6.3589 -1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7038 -3.9297 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3363 1.9264 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9448 -1.8138 -2.9529 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8877 1.0188 -1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1514 -2.8535 -2.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8723 -0.4353 -2.2481 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4800 3.3194 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4450 -1.7749 -4.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8579 0.5320 -2.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8381 1.1157 -2.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2101 5.5369 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7826 2.0457 -2.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7627 2.6284 -2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9646 2.3784 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9186 2.9174 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0854 2.6442 1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9142 3.8894 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9993 1.4591 1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9201 0.1416 3.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3503 -1.4627 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4015 -2.8689 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0741 -2.4076 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6800 -2.6346 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3371 -2.8895 3.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9742 -1.1627 3.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3740 0.0678 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 -3.9054 3.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3209 -4.6000 3.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1178 -2.5496 4.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3859 -1.6374 3.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2992 -5.8404 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3189 -5.2052 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6578 -0.9909 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8007 -0.5575 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7826 1.7462 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1578 -4.8006 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0227 0.9676 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7085 2.5806 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3592 2.4354 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7031 0.7727 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2629 -6.6325 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0409 -6.3682 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3913 -7.1373 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7816 -4.0673 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8918 1.6277 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9979 -2.1279 -2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9253 -2.7109 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0747 -0.5881 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 -1.4519 -4.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 -2.7694 -4.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0480 -1.1005 -5.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7420 0.7822 -3.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8978 0.8408 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9062 6.0742 2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2382 5.8182 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5296 5.8041 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6836 2.2834 -3.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4102 3.3240 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3012 1.6967 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4886 3.5253 2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1097 2.4115 2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5396 4.9141 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8627 3.8324 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1710 3.6877 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9497 0.3045 3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5244 -0.7929 3.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9096 0.0789 4.7379 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 13 1 0 0 0 0
2 18 1 0 0 0 0
3 27 1 0 0 0 0
3 29 1 0 0 0 0
4 27 2 0 0 0 0
5 30 1 0 0 0 0
5 34 1 0 0 0 0
6 30 2 0 0 0 0
7 41 1 0 0 0 0
7 42 1 0 0 0 0
8 41 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 43 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 15 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 17 1 0 0 0 0
13 49 1 0 0 0 0
14 15 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 19 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 21 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
18 58 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 59 1 0 0 0 0
20 21 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 25 2 0 0 0 0
22 27 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
24 28 2 3 0 0 0
24 67 1 0 0 0 0
25 30 1 0 0 0 0
25 68 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 31 1 0 0 0 0
26 69 1 0 0 0 0
28 70 1 0 0 0 0
29 32 1 0 0 0 0
29 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 33 2 0 0 0 0
32 75 1 0 0 0 0
33 35 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 36 2 0 0 0 0
35 80 1 0 0 0 0
36 37 1 0 0 0 0
36 81 1 0 0 0 0
37 38 2 0 0 0 0
37 82 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
42 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3E,5Z,7E)-8-[(1R,3S,5Z,7R,11R,12R,15S,17S)-5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate
4.2 InChl
InChI=1S/C34H48O8/c1-23(17-32(35)38-4)10-7-6-8-13-31-25(3)15-14-24(2)16-27-11-9-12-28(40-27)21-29-18-26(20-33(36)39-5)19-30(41-29)22-34(37)42-31/h6-8,10,13-15,20,24-25,27-31H,9,11-12,16-19,21-22H2,1-5H3/b7-6-,13-8+,15-14?,23-10+,26-20-/t24-,25-,27+,28-,29+,30-,31-/m1/s1
4.3 InChlKey
ZSZWFYKJMCEGCH-RWJOISHTSA-N
4.4 Canonical SMILES
C[C@H]1C[C@@H]2CCC[C@@H](O2)C[C@@H]3C/C(=C/C(=O)OC)/C[C@@H](O3)CC(=O)O[C@@H]([C@@H](C=C1)C)/C=C/C=C\C=C(/C)\CC(=O)OC
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
