3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
104107 0 1 0 0 0 0 0999 V2000
-0.5173 0.8647 -0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9396 -1.9323 2.8858 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9576 2.1976 -2.7311 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6007 -1.7517 -0.7355 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5217 -1.2726 -1.0909 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9587 2.7948 2.5569 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1797 1.8472 -2.9186 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7998 1.0851 -1.9544 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6684 -0.2947 0.5617 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1641 -3.3872 -0.3659 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3879 1.7353 4.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2939 3.3305 -1.7572 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2412 -0.9801 0.6884 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9543 1.7014 -0.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1002 1.7824 -1.7293 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4284 0.3445 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3564 0.2366 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9442 0.3417 0.2142 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8973 0.6222 -0.9176 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9071 -1.2576 2.1872 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5784 1.8760 -1.4755 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2785 2.4712 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7275 -0.7178 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2707 1.8278 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 0.8397 1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6282 0.1100 2.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 -2.2160 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2450 2.0690 1.8834 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4599 0.7180 -2.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6532 -0.3525 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2132 -0.0376 -1.7403 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9909 1.7679 2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1136 3.1302 2.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4763 0.5802 -2.3423 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5772 0.7451 -1.2964 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4611 -1.1303 -0.0193 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7919 -0.5618 -0.5305 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2452 -2.4673 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6316 -2.5105 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1183 2.6522 3.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0279 2.4202 -2.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 -4.7512 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0371 3.7998 2.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3371 2.6248 -2.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4831 -5.6158 -1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6988 -5.0459 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4346 -4.9272 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7186 -5.3061 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4365 2.2105 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3527 2.7408 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2375 -0.1400 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1119 -0.2012 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0017 -1.8775 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 2.7327 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6421 2.3757 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1585 3.5404 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3348 -1.5662 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0964 2.1939 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3068 2.0618 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9343 0.0047 3.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5396 0.5937 3.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3415 -3.1181 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7687 -2.3965 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1353 -2.1168 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0986 2.5070 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 -0.2997 -2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8653 0.8435 -3.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 0.8063 -3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2026 -0.1036 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7060 -0.0458 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6692 -1.9951 3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5827 -0.2819 -2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3129 3.0535 -3.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7269 1.7071 3.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4412 0.8149 2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5524 4.0632 2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.3598 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4513 2.8184 3.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8565 -0.0656 -3.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3103 1.5340 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 -0.4704 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3004 -1.2764 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7497 -2.2738 -2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3024 -2.1913 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1744 -3.5358 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6512 -2.7992 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3247 -2.4314 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4708 1.7143 -3.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2170 0.3187 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9594 3.6814 3.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5614 4.7390 3.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2892 3.8107 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3057 2.1579 -3.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1479 2.2040 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5171 3.6962 -2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5578 -5.4440 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3236 -6.6835 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0133 -5.3566 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7470 -4.7369 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6832 -6.1173 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2979 -4.5226 2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8780 -4.7050 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3614 -5.3838 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1718 -5.5468 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 31 1 0 0 0 0
2 20 1 0 0 0 0
2 71 1 0 0 0 0
3 21 1 0 0 0 0
3 73 1 0 0 0 0
4 30 1 0 0 0 0
4 38 1 0 0 0 0
5 31 1 0 0 0 0
5 36 1 0 0 0 0
6 32 1 0 0 0 0
6 40 1 0 0 0 0
7 34 1 0 0 0 0
7 88 1 0 0 0 0
8 35 1 0 0 0 0
8 41 1 0 0 0 0
9 37 1 0 0 0 0
9 89 1 0 0 0 0
10 39 1 0 0 0 0
10 42 1 0 0 0 0
11 40 2 0 0 0 0
12 41 2 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
13 23 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
14 49 1 0 0 0 0
15 21 1 0 0 0 0
15 29 1 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 23 2 0 0 0 0
17 19 1 0 0 0 0
17 25 2 0 0 0 0
18 24 1 0 0 0 0
18 30 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
20 26 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
28 65 1 0 0 0 0
29 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
31 34 1 0 0 0 0
31 72 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 35 1 0 0 0 0
34 79 1 0 0 0 0
35 37 1 0 0 0 0
35 80 1 0 0 0 0
36 37 1 0 0 0 0
36 39 1 0 0 0 0
36 81 1 0 0 0 0
37 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
40 43 1 0 0 0 0
41 44 1 0 0 0 0
42 45 1 0 0 0 0
42 46 1 0 0 0 0
42 47 1 0 0 0 0
43 90 1 0 0 0 0
43 91 1 0 0 0 0
43 92 1 0 0 0 0
44 93 1 0 0 0 0
44 94 1 0 0 0 0
44 95 1 0 0 0 0
45 96 1 0 0 0 0
45 97 1 0 0 0 0
45 98 1 0 0 0 0
46 99 1 0 0 0 0
46100 1 0 0 0 0
46101 1 0 0 0 0
47 48 2 0 0 0 0
47102 1 0 0 0 0
48103 1 0 0 0 0
48104 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
4.2 InChl
InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1
4.3 InChlKey
KXTYBXCEQOANSX-WYKQKOHHSA-N
4.4 Canonical SMILES
CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C=C)O)OC(=O)C)O)C(C)COC(=O)C)O)C)COC
4.5 lsomeric SMILES
C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)OC(=O)C)O)[C@H](C)COC(=O)C)O)C)COC
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
