3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 95 0 1 0 0 0 0 0999 V2000
-3.3851 -0.1755 -1.8746 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9672 1.0731 -0.8252 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3056 -0.7377 0.3331 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2278 2.2814 3.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6978 1.3441 -0.8176 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3207 2.5047 3.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8750 -4.3086 2.6222 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8553 -2.2645 2.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2767 1.2445 -0.2916 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1410 2.1241 -1.2534 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0930 -0.0672 -0.4729 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3968 1.1506 -2.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4492 2.5325 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6967 1.5802 0.6898 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3515 1.6974 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4648 0.1475 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5825 1.8163 1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4172 -1.3384 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7347 1.3207 -3.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2890 1.2177 -3.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1549 1.9597 1.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 1.3837 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1166 1.8062 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2514 -2.5531 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3546 1.2382 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3188 2.0856 1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7549 -3.4306 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 1.5165 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5426 1.9413 1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3880 0.7744 -2.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5785 -4.6369 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7945 2.2275 1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5060 -3.2526 2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9748 1.6207 -0.2034 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1166 -0.7009 -2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9315 2.0753 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7874 0.3238 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6369 2.7088 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9292 -1.6503 -2.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1814 -0.7661 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2938 -1.2866 -3.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5941 -3.1109 -2.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9853 -2.0321 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5595 -3.2944 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4188 -4.5224 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1259 -3.5677 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6181 3.0243 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3264 2.5841 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3201 3.5557 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6823 1.7060 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7885 2.1148 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4689 -1.4836 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1698 -1.2592 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7963 0.6519 -4.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5826 1.0316 -2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8724 2.3476 -3.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0993 2.2461 -3.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3639 0.7661 -3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5604 0.6315 -4.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4444 -2.7424 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6283 1.3253 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 1.0902 -2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8025 -4.6715 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5320 -4.6179 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0479 -5.5583 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8082 2.5560 2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 2.7333 3.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1345 -1.0296 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8741 2.2886 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8066 -0.0259 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8294 0.5058 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6951 2.3991 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6492 2.9450 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0441 3.6314 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7276 -4.1794 3.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1499 -0.9508 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1744 -0.4665 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0279 -2.0268 -2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2891 -1.2968 -4.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6772 -0.3223 -2.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6421 -3.4373 -3.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2972 -3.7092 -2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5853 -3.3206 -2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0429 -1.9020 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0189 -5.2019 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4546 -5.0494 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4465 -4.2721 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6009 -4.0210 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 -2.6831 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0842 -4.2694 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 16 2 0 0 0 0
4 21 2 0 0 0 0
5 28 1 0 0 0 0
5 34 1 0 0 0 0
6 26 1 0 0 0 0
6 67 1 0 0 0 0
7 33 1 0 0 0 0
7 75 1 0 0 0 0
8 33 2 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
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 47 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 50 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
17 51 1 0 0 0 0
18 24 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
24 60 1 0 0 0 0
25 28 2 0 0 0 0
25 30 1 0 0 0 0
26 29 2 0 0 0 0
27 31 1 0 0 0 0
27 33 1 0 0 0 0
28 29 1 0 0 0 0
29 32 1 0 0 0 0
30 35 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 36 2 0 0 0 0
32 66 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
35 39 2 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
37 40 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
40 43 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
42 81 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
43 44 2 0 0 0 0
43 84 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
45 85 1 0 0 0 0
45 86 1 0 0 0 0
45 87 1 0 0 0 0
46 88 1 0 0 0 0
46 89 1 0 0 0 0
46 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-4-[(1R,2R,8R,17R,19S)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
4.2 InChl
InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36+,37+,38-/m0/s1
4.3 InChlKey
GEZHEQNLKAOMCA-KDFVBPPASA-N
4.4 Canonical SMILES
CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C)C
4.5 lsomeric SMILES
CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@]45[C@@H]6C[C@H](C=C4C3=O)C(=O)[C@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C)C
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
