3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 92 0 1 0 0 0 0 0999 V2000
1.9194 -2.6328 -2.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 0.7881 0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3964 -1.8413 1.4612 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9428 -4.0131 0.8210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9969 5.3741 0.4878 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3362 2.5950 2.1177 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1292 -3.5412 -1.7819 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2185 -2.1923 0.0065 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2544 -1.3943 0.7747 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6310 -2.7748 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8690 -0.1180 0.2125 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7654 -1.6344 -1.3315 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7600 0.6648 -0.6078 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4099 -0.3018 -1.8114 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5924 -2.9685 -0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8169 -3.8423 1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1182 -2.8026 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2701 2.0997 -0.9656 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7788 0.4985 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3694 2.9791 0.3066 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4812 0.2546 -2.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1823 1.7467 1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7593 3.0250 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4560 2.9971 -1.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8993 4.3363 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2513 4.2510 -1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8907 -3.5250 -2.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2029 1.9532 2.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6482 -2.3411 2.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5838 5.3824 -2.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1888 -4.5060 -3.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9367 -2.0290 2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4358 -1.1236 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7273 -0.8096 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7946 -1.3552 1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0869 -1.0423 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5313 -0.1276 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7909 0.2521 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0005 -0.1639 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2188 0.2776 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4630 1.2450 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4744 2.6880 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6936 3.6725 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0538 -1.2856 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6160 -0.4081 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6953 -1.4003 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3435 -0.5328 -2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4616 -2.2645 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6242 -2.8698 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4747 -3.9740 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5367 -4.8251 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8683 -3.8875 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2318 -3.6506 2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2512 1.9948 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2559 -0.2820 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6510 2.6775 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6521 0.8320 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0430 -0.5447 -3.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0449 0.8654 -3.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9106 1.2564 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7777 3.8284 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5003 3.3090 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1420 2.7162 -2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5270 1.0117 3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7807 2.5812 3.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3072 -3.0161 2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 6.2164 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2111 5.0944 -3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7326 5.7336 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2916 -3.9794 -4.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1027 -5.0566 -3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3636 -5.2191 -3.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9633 2.7389 2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6302 -2.5074 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7013 -0.6654 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9229 -0.1142 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5814 -2.0514 2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8254 -1.4968 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7964 0.3348 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8836 0.9674 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9258 -0.8586 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0831 -0.0646 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4464 1.0090 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7639 1.1198 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5249 2.9266 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2668 2.8190 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8949 3.5952 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6497 3.4872 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7032 4.6979 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 27 1 0 0 0 0
2 13 1 0 0 0 0
2 60 1 0 0 0 0
3 17 1 0 0 0 0
3 29 1 0 0 0 0
4 17 2 0 0 0 0
5 25 2 0 0 0 0
6 28 1 0 0 0 0
6 73 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 44 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 45 1 0 0 0 0
12 14 1 0 0 0 0
12 46 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
14 21 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
18 54 1 0 0 0 0
19 22 2 0 0 0 0
19 55 1 0 0 0 0
20 23 1 0 0 0 0
20 25 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 26 2 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 32 2 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 33 1 0 0 0 0
32 74 1 0 0 0 0
33 34 2 0 0 0 0
33 75 1 0 0 0 0
34 35 1 0 0 0 0
34 76 1 0 0 0 0
35 36 2 0 0 0 0
35 77 1 0 0 0 0
36 37 1 0 0 0 0
36 78 1 0 0 0 0
37 38 2 0 0 0 0
37 79 1 0 0 0 0
38 39 1 0 0 0 0
38 80 1 0 0 0 0
39 40 2 0 0 0 0
39 81 1 0 0 0 0
40 41 1 0 0 0 0
40 82 1 0 0 0 0
41 42 1 0 0 0 0
41 83 1 0 0 0 0
41 84 1 0 0 0 0
42 43 1 0 0 0 0
42 85 1 0 0 0 0
42 86 1 0 0 0 0
43 87 1 0 0 0 0
43 88 1 0 0 0 0
43 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1Z,3Z,5Z,7Z,9Z)-trideca-1,3,5,7,9-pentaenyl] (1R,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-diene-13-carboxylate
4.2 InChl
InChI=1S/C36H46O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-42-33(40)35-31(34(35,5)6)29-21-26(22-37)20-27-28(19-23(2)30(27)39)36(29,41)24(3)32(35)43-25(4)38/h9-19,21,24,27-29,31-32,37,41H,7-8,20,22H2,1-6H3/b10-9-,12-11-,14-13-,16-15-,18-17-/t24-,27-,28+,29+,31-,32-,35+,36+/m1/s1
4.3 InChlKey
KJLQBWSLQXLIPM-WBRUSSRQSA-N
4.4 Canonical SMILES
CCC/C=C\C=C/C=C\C=C/C=C\OC(=O)[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@@H]4[C@@H]([C@]3([C@@H]([C@H]2OC(=O)C)C)O)C=C(C4=O)C)CO
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
