3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 95 0 1 0 0 0 0 0999 V2000
2.2827 0.4819 -2.6940 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2669 -3.9790 1.1993 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8605 -2.1817 1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8935 2.8930 2.7221 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1252 1.2875 0.8473 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7601 0.0916 -4.8953 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 -2.7039 -4.7864 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7132 3.5174 -1.1588 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2834 -1.5044 3.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4109 1.3333 -1.3625 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3532 -1.8842 0.2224 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8783 -2.0979 1.6492 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7278 -2.5654 2.5215 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8248 -1.6907 0.5048 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8931 -0.6373 -0.6069 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4763 -2.6519 1.6652 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9314 -3.4419 2.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7280 0.1065 -1.4015 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2316 2.6320 2.7351 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3827 1.7253 2.3132 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8140 0.3567 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2026 1.4702 -0.7782 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2340 2.7020 1.5588 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0198 -1.7180 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0354 1.3177 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8767 1.8231 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6668 -0.8794 -1.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6675 -3.1436 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6429 3.1637 2.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7777 -2.2151 2.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1029 2.0288 1.9192 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3024 1.6354 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5622 -0.9902 -3.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 4.1589 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9469 1.6177 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5706 -0.0916 -3.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1020 1.9203 -1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3046 -1.8518 -3.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5967 1.9732 -3.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0722 -1.8068 2.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5366 2.1879 -1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1105 -1.8256 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9313 -2.7760 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1203 -0.9477 1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 3.9225 -0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2949 -0.7624 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 -1.3149 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5913 -2.0657 3.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7191 -0.6900 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 -1.0542 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8313 -4.3575 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6091 -3.5407 3.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7913 2.5133 3.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6973 0.9561 3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3815 0.9340 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5731 -0.1656 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5394 2.2845 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0105 -1.2961 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1543 -2.7446 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7450 -3.3484 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1662 -4.0474 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3770 -3.0190 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1563 3.3783 3.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9077 3.8403 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6409 -1.2238 2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0045 -2.9310 3.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0825 1.1158 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1328 -4.5509 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7875 4.8046 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 4.2627 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9925 4.5610 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9338 -1.2349 -4.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9624 -2.4785 -3.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6539 2.3797 3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4679 2.1580 -3.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0688 2.8339 -3.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9246 1.1016 -3.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1301 -3.2346 -5.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2292 -2.3651 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5397 -3.7359 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8701 -2.9995 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1342 -0.2905 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0523 5.0029 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4035 3.4266 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7141 3.6969 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3725 0.2923 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2149 -1.0431 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2316 -1.3438 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 36 1 0 0 0 0
2 16 1 0 0 0 0
2 68 1 0 0 0 0
3 30 1 0 0 0 0
3 40 1 0 0 0 0
4 31 1 0 0 0 0
4 74 1 0 0 0 0
5 35 2 0 0 0 0
6 36 2 0 0 0 0
7 38 1 0 0 0 0
7 78 1 0 0 0 0
8 41 1 0 0 0 0
8 45 1 0 0 0 0
9 40 2 0 0 0 0
10 41 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 47 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 48 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
14 49 1 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
15 50 1 0 0 0 0
16 30 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 22 1 0 0 0 0
18 27 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 29 1 0 0 0 0
19 53 1 0 0 0 0
20 25 1 0 0 0 0
20 29 1 0 0 0 0
20 54 1 0 0 0 0
21 25 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 26 1 0 0 0 0
22 32 1 0 0 0 0
22 57 1 0 0 0 0
23 26 1 0 0 0 0
23 31 1 0 0 0 0
23 34 1 0 0 0 0
24 27 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 2 0 0 0 0
27 33 2 0 0 0 0
28 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
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 35 1 0 0 0 0
31 67 1 0 0 0 0
32 35 1 0 0 0 0
32 37 2 0 0 0 0
33 36 1 0 0 0 0
33 38 1 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
37 39 1 0 0 0 0
37 41 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
43 79 1 0 0 0 0
43 80 1 0 0 0 0
43 81 1 0 0 0 0
44 46 1 0 0 0 0
44 82 1 0 0 0 0
45 83 1 0 0 0 0
45 84 1 0 0 0 0
45 85 1 0 0 0 0
46 86 1 0 0 0 0
46 87 1 0 0 0 0
46 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methyl (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C36H42O10/c1-7-14(2)30(40)45-13-35(43)22-10-21(22)33(4)23(35)11-20-18(12-37)32(42)46-36(20)24(33)9-17-16-8-19(16)34(5)26(17)27(36)25(28(38)29(34)39)15(3)31(41)44-6/h7,16,19,21-24,27,29,37,39,43H,8-13H2,1-6H3/b14-7+,25-15-/t16-,19-,21-,22+,23-,24+,27+,29+,33+,34+,35+,36+/m1/s1
4.3 InChlKey
KDKIOCIPCJDWMT-ADSFGAOYSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)CO)C)O
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3CC6=C7[C@@H]5/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@]7([C@H]8[C@@H]6C8)C)O)CO)C)O
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
