3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 85 0 1 0 0 0 0 0999 V2000
4.7621 0.8486 -1.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4636 3.5258 1.5634 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5923 -3.0692 0.4793 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5391 -1.6946 -0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0236 -0.2901 -1.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5364 3.7558 -1.0744 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0639 1.1713 1.6934 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1180 2.0626 0.3444 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8170 -3.6848 0.3858 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9346 -3.4759 -1.5300 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3094 1.2329 -2.9441 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9145 1.8688 3.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6408 -0.3690 1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 1.1568 1.5293 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1154 1.5102 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8793 -1.0348 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9622 0.3364 -0.0071 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8945 2.2087 1.5189 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0687 -0.7985 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5743 -1.1239 2.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 -0.5584 2.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8429 -2.0013 -0.4369 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0507 2.1992 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6264 -1.5960 -1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4583 -1.3244 -0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4006 2.2499 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5715 -0.4638 -1.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2721 2.3574 -0.8737 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8450 0.2399 -2.3718 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8144 1.7755 -2.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2152 2.2974 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5975 1.8733 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6028 -0.1534 -2.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6760 -3.8320 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7972 2.7616 -1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1961 -2.8051 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2661 -4.9048 1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1902 0.3052 -2.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3307 -3.1107 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8725 1.0718 2.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3395 -0.3525 -1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7138 -0.1657 2.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5644 1.3410 2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6384 1.9614 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7368 2.3141 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6400 -0.0311 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3549 2.1015 2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2578 -2.1584 2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6230 -1.1517 2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5447 -0.6440 3.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1938 -0.0780 3.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5571 -0.1343 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0029 -1.6113 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1982 -2.4962 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 2.2298 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6424 -0.9870 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6564 -1.8950 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0929 -2.5168 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0156 3.5798 2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2503 1.9431 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9317 0.0115 -3.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8062 2.1472 -2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3870 2.2507 -3.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6048 2.3252 2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8222 3.2120 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2368 -1.0266 -2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2013 0.6660 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2675 0.1476 -3.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7097 4.1731 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4667 3.5835 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2531 2.1933 -2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8382 3.1823 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5414 -5.5706 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8414 -4.4532 2.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1446 -5.4897 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8584 -4.0019 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9418 -3.3098 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0338 -2.2767 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2770 0.0931 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3577 -1.4197 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2521 -0.1923 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2272 -0.3158 3.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4610 -0.0559 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0774 -1.0346 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 32 1 0 0 0 0
2 18 1 0 0 0 0
2 59 1 0 0 0 0
3 22 1 0 0 0 0
3 34 1 0 0 0 0
4 25 1 0 0 0 0
4 36 1 0 0 0 0
5 29 1 0 0 0 0
5 38 1 0 0 0 0
6 28 1 0 0 0 0
6 69 1 0 0 0 0
7 31 1 0 0 0 0
7 40 1 0 0 0 0
8 32 2 0 0 0 0
9 34 2 0 0 0 0
10 36 2 0 0 0 0
11 38 2 0 0 0 0
12 40 2 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
19 24 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
23 26 2 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 31 1 0 0 0 0
27 29 1 0 0 0 0
27 33 1 0 0 0 0
28 30 1 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 35 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 37 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 39 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
38 41 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
40 42 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
42 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3E,5S,7S,8Z,10R,13S)-7,9,10,13-tetraacetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate
4.2 InChl
InChI=1S/C30H42O12/c1-14-25(39-17(4)32)11-22-24(37)10-21(13-38-16(3)31)23(36)12-26(40-18(5)33)15(2)28(41-19(6)34)29(42-20(7)35)27(14)30(22,8)9/h10,22-26,29,36-37H,11-13H2,1-9H3/b21-10+,28-15-/t22-,23-,24-,25-,26-,29+/m0/s1
4.3 InChlKey
ARCDGVGZYWJKDA-LBAPPZQKSA-N
4.4 Canonical SMILES
CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1OC(=O)C)O)COC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC1=C2[C@H](/C(=C(/[C@H](C[C@@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)/COC(=O)C)O)OC(=O)C)\C)/OC(=O)C)OC(=O)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
