3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
96102 0 1 0 0 0 0 0999 V2000
-2.7114 -1.7529 0.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6819 -2.0555 0.9496 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3732 2.2376 0.9879 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6946 2.0218 -0.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7401 -3.1723 -0.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1262 0.1002 1.2064 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2481 -0.4126 1.9491 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5625 -4.2823 -0.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4397 1.7262 0.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3864 -3.1062 1.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4447 4.5188 0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0393 2.9529 -2.4746 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8115 -4.4668 1.3657 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6188 1.8213 0.8239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9699 1.2369 -0.8074 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8797 -0.1655 -0.1027 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3030 1.7983 -0.2039 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3264 -1.0014 -0.6031 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1104 0.5436 0.1674 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6538 -0.2187 -0.2649 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3135 -0.6743 -0.2542 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9700 -1.0332 -0.6745 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3062 2.0133 -0.4244 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5838 1.2436 -0.8287 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5625 0.3508 -0.2716 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1586 2.8365 -0.9423 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9027 -2.4578 -0.0290 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3325 -2.4129 -0.0063 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2758 -0.3394 -0.1441 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0720 1.1522 -2.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5029 -1.2053 -0.2031 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0655 -0.8624 0.5929 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4139 -2.6990 -0.2947 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0901 -3.3674 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5967 -3.1544 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5142 2.9850 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2734 1.6817 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 -1.1413 -2.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7771 0.0564 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0381 -2.0081 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4671 4.2003 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4009 -1.4561 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4385 3.5443 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1179 2.9899 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2206 -4.1753 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8608 1.1968 1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5039 3.6254 2.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7074 4.1333 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3419 -4.8865 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6052 1.5405 2.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7168 -0.0311 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0477 2.2682 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2416 -1.1130 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1187 0.5708 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6896 -0.1283 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4661 -0.9952 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3091 2.9625 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6059 1.1661 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 2.5203 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8991 -2.3474 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2755 -2.3526 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4781 0.5152 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2385 0.6199 -2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0836 2.1527 -2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9795 0.6423 -2.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3800 -0.7013 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2181 -3.2526 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0855 -4.2552 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9793 -3.7434 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1661 3.6391 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3667 3.4503 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1499 -0.1550 -2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2130 -1.6523 -2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9677 -1.6913 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2298 0.7348 -2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8341 0.1667 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4819 -0.9625 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2421 4.5876 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1126 4.9302 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5359 4.1490 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1689 -0.6844 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7994 -2.1730 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2969 -1.9874 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6736 -1.1253 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3891 3.1691 3.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5419 4.6751 3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4063 3.1252 3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4993 4.0381 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2579 5.0672 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7890 4.1525 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9614 -4.1785 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9738 -5.3810 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9288 -5.6332 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5352 1.6958 3.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1291 2.4675 3.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9775 0.7397 3.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 40 1 0 0 0 0
2 31 1 0 0 0 0
2 33 1 0 0 0 0
3 23 1 0 0 0 0
3 43 1 0 0 0 0
4 24 1 0 0 0 0
4 44 1 0 0 0 0
5 28 1 0 0 0 0
5 45 1 0 0 0 0
6 29 1 0 0 0 0
6 46 1 0 0 0 0
7 32 1 0 0 0 0
7 84 1 0 0 0 0
8 35 2 0 0 0 0
9 37 2 0 0 0 0
10 40 2 0 0 0 0
11 43 2 0 0 0 0
12 44 2 0 0 0 0
13 45 2 0 0 0 0
14 46 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
22 27 1 0 0 0 0
22 29 1 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
25 32 1 0 0 0 0
25 37 1 0 0 0 0
25 39 1 0 0 0 0
26 36 1 0 0 0 0
26 41 1 0 0 0 0
26 59 1 0 0 0 0
27 34 1 0 0 0 0
27 35 1 0 0 0 0
27 60 1 0 0 0 0
28 35 1 0 0 0 0
28 61 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 33 1 0 0 0 0
31 66 1 0 0 0 0
32 40 1 0 0 0 0
32 42 1 0 0 0 0
33 34 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
36 37 1 0 0 0 0
36 70 1 0 0 0 0
36 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 75 1 0 0 0 0
39 76 1 0 0 0 0
39 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 47 1 0 0 0 0
44 48 1 0 0 0 0
45 49 1 0 0 0 0
46 50 1 0 0 0 0
47 85 1 0 0 0 0
47 86 1 0 0 0 0
47 87 1 0 0 0 0
48 88 1 0 0 0 0
48 89 1 0 0 0 0
48 90 1 0 0 0 0
49 91 1 0 0 0 0
49 92 1 0 0 0 0
49 93 1 0 0 0 0
50 94 1 0 0 0 0
50 95 1 0 0 0 0
50 96 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25S)-4,11,15-triacetyloxy-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate
4.2 InChl
InChI=1S/C36H46O14/c1-12-10-19(41)35(8)24-21(12)34(7)22(28(24)50-32(43)36(35,9)44)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(42)27(20)45-13(2)37)11-18-26(49-18)30(33)47-15(4)39/h12,17-18,20-24,26-31,44H,10-11H2,1-9H3/t12-,17-,18+,20+,21+,22-,23-,24-,26+,27-,28-,29+,30+,31+,33+,34-,35+,36-/m1/s1
4.3 InChlKey
RXQVUONAHNHYNF-UNCDGHTGSA-N
4.4 Canonical SMILES
CC1CC(=O)C2(C3C1C4(C(C3OC(=O)C2(C)O)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5OC(=O)C)C)C)C
4.5 lsomeric SMILES
C[C@@H]1CC(=O)[C@]2([C@@H]3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)[C@@]2(C)O)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5OC(=O)C)C)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
