3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
106111 0 1 0 0 0 0 0999 V2000
-4.5438 -2.9106 2.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3777 2.3078 -1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5313 0.0968 -2.9180 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9526 2.6949 0.5475 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0667 0.0726 0.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3331 0.6213 0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7147 -2.6057 -0.5041 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2176 -2.7911 -2.0474 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3322 -1.3284 -0.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3847 2.0154 -1.1798 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6607 0.5338 1.0403 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9483 0.4651 0.1882 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8960 -0.7703 1.3357 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0169 0.7762 1.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4817 -0.8324 0.6104 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4731 -0.9071 -0.2574 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6597 0.5091 0.6710 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8008 1.7750 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6889 -2.0910 1.0971 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5594 1.7223 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1778 -1.9888 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9915 -0.8251 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2459 1.5773 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5929 0.3017 -0.4458 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5974 -1.0470 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3308 -0.4590 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6766 -2.0227 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2039 0.3494 -1.6808 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6973 1.6937 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9707 0.7453 2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 1.5534 -0.9659 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9264 -0.6158 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4187 -2.1500 -1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2256 2.0416 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6884 1.2836 -2.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2998 0.9770 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4225 1.5115 1.1537 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5756 0.5107 1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1219 -0.7494 2.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7524 1.1568 2.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3957 -0.4358 0.2506 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5780 -1.5132 -0.8183 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0238 -2.0073 -0.8690 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6870 0.1819 0.1835 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0072 -0.8375 -0.9122 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5810 1.4143 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6771 -0.7163 2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3746 0.0637 2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3024 1.7871 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9024 -1.1688 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5183 1.8724 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3573 2.6902 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2435 -2.6598 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8608 1.7076 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0108 2.6601 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7430 -1.8475 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5056 -2.9693 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1583 -0.4064 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4735 -0.5279 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7016 -2.1016 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7024 -1.2523 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6580 0.1807 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1485 -2.9861 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6598 -2.0969 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6007 -1.9365 2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2712 0.4387 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2650 2.0413 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7778 2.4603 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0908 0.1090 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6542 0.5222 2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6653 1.7847 2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5917 2.3839 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9661 -0.4981 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6684 0.2732 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9058 -1.4732 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4226 -2.0609 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4493 -2.9825 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7336 -2.4263 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9801 -3.7607 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6944 2.9199 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8145 2.4082 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7594 0.8167 -3.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2208 0.3280 -2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3997 2.0694 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0803 1.2952 -3.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8726 0.1028 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7294 0.6505 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9921 1.8207 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3668 2.4331 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4704 -1.3678 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9532 -1.3952 2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5753 -0.4858 3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2255 1.9625 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3605 1.6412 3.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5221 0.4811 2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5754 -0.9472 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2663 -1.1359 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2419 -2.6698 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8357 -0.2586 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9681 -0.3748 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9798 -2.9627 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6382 1.1580 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3022 2.1467 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0101 -2.2356 -2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3793 -1.7406 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9571 2.8007 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 79 1 0 0 0 0
2 23 2 0 0 0 0
3 28 1 0 0 0 0
3 82 1 0 0 0 0
4 37 1 0 0 0 0
4 89 1 0 0 0 0
5 38 1 0 0 0 0
5 41 1 0 0 0 0
6 41 1 0 0 0 0
6 44 1 0 0 0 0
7 42 1 0 0 0 0
7101 1 0 0 0 0
8 43 1 0 0 0 0
8104 1 0 0 0 0
9 45 1 0 0 0 0
9105 1 0 0 0 0
10 46 1 0 0 0 0
10106 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
15 27 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 50 1 0 0 0 0
17 20 1 0 0 0 0
17 24 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 28 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 29 1 0 0 0 0
24 26 1 0 0 0 0
24 31 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 34 1 0 0 0 0
31 35 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 36 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
36 37 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
37 38 1 0 0 0 0
37 88 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
39 90 1 0 0 0 0
39 91 1 0 0 0 0
39 92 1 0 0 0 0
40 93 1 0 0 0 0
40 94 1 0 0 0 0
40 95 1 0 0 0 0
41 42 1 0 0 0 0
41 96 1 0 0 0 0
42 43 1 0 0 0 0
42 97 1 0 0 0 0
43 45 1 0 0 0 0
43 98 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
44 99 1 0 0 0 0
45100 1 0 0 0 0
46102 1 0 0 0 0
46103 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,8S,10S,11S,15S)-6,10-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-one
4.2 InChl
InChI=1S/C36H60O10/c1-18(8-9-23(39)32(4,5)46-30-28(44)27(43)26(42)21(16-37)45-30)19-10-11-34(7)29-20(38)14-22-31(2,3)24(40)15-25(41)36(22)17-35(29,36)13-12-33(19,34)6/h18-24,26-30,37-40,42-44H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,23+,24-,26-,27+,28-,29+,30+,33?,34?,35?,36?/m1/s1
4.3 InChlKey
TZQVQOSZDDCXGL-LJWWKZKZSA-N
4.4 Canonical SMILES
CC(CCC(C(C)(C)OC1C(C(C(C(O1)CO)O)O)O)O)C2CCC3(C2(CCC45C3C(CC6C4(C5)C(=O)CC(C6(C)C)O)O)C)C
4.5 lsomeric SMILES
C[C@H](CC[C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)[C@@H]2CCC3(C2(CCC45[C@H]3[C@H](C[C@@H]6C4(C5)C(=O)C[C@H](C6(C)C)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
