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
-0.6279 -1.3088 1.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1066 -2.0382 -1.8398 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 -0.1778 3.1375 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6650 4.2125 0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9823 -0.3927 -0.6482 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1860 -4.0594 -0.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2855 -1.9651 1.4088 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6732 1.6245 1.8112 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9419 -0.7535 -0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5258 2.0771 -2.2066 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 -5.9316 -1.4038 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9115 2.0491 2.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9499 -0.8649 -1.4518 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7566 -0.2472 1.1875 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7225 0.0749 2.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5461 0.6144 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3754 -1.5633 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4568 1.8339 -0.0022 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6884 -0.7631 0.8443 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7161 -2.0141 -2.1657 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4014 -0.7486 2.2066 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2187 0.1241 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8383 0.3240 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2799 1.6258 1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 -2.9024 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0750 -3.3107 -1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 -0.4031 -2.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9570 -3.9688 0.5549 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3096 -0.1265 3.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7139 3.1646 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6298 -0.3377 0.7326 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0903 -4.8591 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1283 -4.8171 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8513 -0.6194 1.6098 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9989 0.3406 1.2884 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9715 0.5602 -1.0575 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2569 0.4379 -0.2210 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0398 5.4907 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3945 1.9740 -1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1990 -4.7285 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7329 2.3758 2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9473 3.3737 -2.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2768 -3.7649 -1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2422 3.6923 2.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0714 3.5854 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0802 3.4081 -3.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0933 4.3470 -2.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4182 5.3556 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7378 -1.3185 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4459 1.1374 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1460 1.8056 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 0.2784 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6506 -1.9365 -3.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5806 -1.7793 2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8840 -0.3779 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5675 -0.1696 2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 1.0260 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8481 2.1576 2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3107 1.9747 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8170 -4.1049 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2944 -3.6427 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1254 -0.0389 -3.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2307 0.4159 -1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0573 -1.2122 -2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4826 -3.5146 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6858 -1.1472 3.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5680 0.0585 4.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1251 0.5755 3.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0385 3.2258 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1155 3.2744 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5078 -2.7799 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2677 0.6601 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6231 -0.5857 4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3369 -5.3937 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 -5.6037 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5735 -5.4249 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 -4.1903 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7889 -5.5064 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5575 -0.5348 2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8986 -0.0562 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2099 0.2760 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 1.2747 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8206 6.2546 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4026 5.5918 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4504 5.6422 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8897 2.1978 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2432 2.6561 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0294 -2.1275 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 -0.6620 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8367 -2.8414 -1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 -3.5557 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8784 -4.2060 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 3.5292 3.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0955 4.2959 3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7146 4.2304 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5662 2.7125 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5836 4.4551 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6287 3.7633 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7221 2.6636 -3.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3745 4.3926 -3.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6665 3.1526 -4.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7306 4.1983 -3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2774 5.9794 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8539 5.5925 -0.7466 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,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-ZWYXPVKMSA-N
4.4 Canonical SMILES
CC1[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
4.5 lsomeric SMILES
-
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
