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
3.3173 -1.7614 -0.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0136 -2.7918 -2.7620 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1636 -1.3908 1.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8844 0.9474 0.9942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0955 3.1183 -0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6142 2.2634 -2.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0748 2.5103 1.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 -2.2530 1.8228 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0509 -1.9252 -0.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1146 1.6136 0.9178 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3838 5.1065 -1.4610 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 0.7284 1.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3277 -2.3328 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1602 -2.5953 0.5133 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2399 -3.6956 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2397 -2.0619 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3027 -3.4831 -1.7303 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0605 -1.3383 0.2529 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9791 -2.7169 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8998 -3.6243 1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3118 -1.2847 2.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 -1.1176 -0.1503 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6004 -0.1822 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9135 -2.8198 -2.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0385 0.3520 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6150 1.1285 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8095 1.0178 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4534 2.2581 -1.2778 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1649 2.3949 -1.5407 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2278 2.3067 -2.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9582 1.6523 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2342 -2.1939 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1845 0.4514 -2.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4600 -1.7870 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4873 -2.5998 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0206 1.5515 1.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0780 -2.0362 2.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2206 4.4762 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7309 2.1458 2.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 1.9196 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1281 5.1031 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3908 2.9461 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6410 -3.0687 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9700 -4.6475 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2693 -3.8433 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0510 -4.4717 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2575 -0.9367 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 -3.9803 2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0275 -4.4477 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8830 -3.4436 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3874 -1.5839 2.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2843 -1.1740 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0057 -0.3023 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1285 -1.2810 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -0.4292 -1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 -2.2580 -3.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9400 -2.5118 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9939 -3.8686 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7625 -3.3511 -3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4801 3.2182 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8272 2.9423 -2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3417 3.2127 -2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2851 1.4951 -2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1088 0.8987 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 2.2542 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4922 1.2495 -3.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0426 -0.2204 -2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3314 -0.0582 -3.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5891 3.0772 -2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9069 -1.7405 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2698 -3.4134 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2222 -2.9529 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5398 -2.8375 2.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1195 -2.3430 2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0575 -1.1181 2.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7208 1.3547 3.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5069 2.8752 3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7701 2.6670 2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0544 4.9263 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9753 6.1806 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2725 4.6940 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3420 3.4210 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2858 3.6903 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3645 2.4589 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 32 1 0 0 0 0
2 17 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)-2,7,9,10-tetraacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate
4.2 InChl
InChI=1S/C30H42O12/c1-14-23(36)11-22-26(40-18(5)33)10-21(13-38-16(3)31)24(37)12-25(39-17(4)32)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
YCHBJSOVHSKOKN-LBAPPZQKSA-N
4.4 Canonical SMILES
CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1O)OC(=O)C)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]1O)OC(=O)C)/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
