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
-3.0316 -0.4077 1.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1987 1.6692 -0.9712 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5398 -2.9829 -0.6804 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5113 -0.5205 -0.7150 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2041 1.7386 0.4874 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0183 4.3357 1.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9982 2.4724 -2.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2198 -1.0406 2.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6214 1.6350 -3.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9668 -4.8271 0.5875 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3387 -1.6714 0.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5842 2.9977 1.8464 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9612 -1.4881 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2198 -0.5497 -1.3496 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3275 -1.1312 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4905 -1.8557 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8569 -1.5244 0.9275 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9574 0.9872 -1.1875 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4190 -1.9882 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3575 -2.8429 -2.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0756 -0.8638 -2.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0058 -2.1177 0.3235 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9830 1.5441 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1874 -2.6269 2.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8004 -0.8160 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0977 2.5404 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8035 -0.0064 1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7733 3.2275 0.6304 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3984 1.3948 1.6060 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3239 2.4772 1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2687 -0.2913 2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0394 3.1836 -1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9269 1.9272 -2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2077 -0.4302 2.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4522 -4.3187 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3044 0.9144 3.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1909 2.6387 -1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 -1.0178 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0473 -5.0986 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2715 2.5513 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4465 -0.6447 -2.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0256 2.8277 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6607 -0.6182 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1891 -0.4572 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7136 -2.0343 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4931 -2.3579 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5705 1.2810 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8788 -2.6751 -2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4817 -3.4561 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0145 -3.4504 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 -0.6124 -3.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 0.0525 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8966 -1.5480 -2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1703 -2.6208 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0801 1.1723 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9560 -3.3876 2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2405 -3.1541 2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2648 -1.8861 3.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6325 3.6727 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0446 1.3599 2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4964 2.1098 2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7986 3.2363 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9056 3.2164 -2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3645 4.2266 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 0.0295 3.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2908 -1.5034 3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1631 -0.1173 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6344 4.9118 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1018 1.8132 2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5700 0.8049 4.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2983 1.0066 3.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7829 2.0111 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7786 2.8362 -2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9510 3.5927 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1104 -4.8620 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9432 -6.1684 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5219 -4.8696 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0722 2.9103 -3.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2140 0.3914 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5314 -0.7298 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1045 -1.3174 -2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3285 3.0532 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6659 3.7023 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6448 1.9651 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 31 1 0 0 0 0
2 18 1 0 0 0 0
2 33 1 0 0 0 0
3 22 1 0 0 0 0
3 35 1 0 0 0 0
4 25 1 0 0 0 0
4 38 1 0 0 0 0
5 29 1 0 0 0 0
5 40 1 0 0 0 0
6 28 1 0 0 0 0
6 68 1 0 0 0 0
7 32 1 0 0 0 0
7 78 1 0 0 0 0
8 31 2 0 0 0 0
9 33 2 0 0 0 0
10 35 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 32 1 0 0 0 0
27 29 1 0 0 0 0
27 34 1 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
29 30 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 36 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 37 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 39 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
38 41 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 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
[(2R,3Z,5S,7S,8E,10S,11R,13S)-2,3,5,10-tetraacetyloxy-7-hydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-1(14),3,8-trienyl] acetate
4.2 InChl
InChI=1S/C30H42O12/c1-14-24(38-16(3)32)11-22-26(40-18(5)34)10-21(13-31)23(37)12-25(39-17(4)33)15(2)28(41-19(6)35)29(42-20(7)36)27(14)30(22,8)9/h10,22-26,29,31,37H,11-13H2,1-9H3/b21-10+,28-15-/t22-,23-,24-,25-,26-,29+/m0/s1
4.3 InChlKey
USDGRBIQBGVGOS-LBAPPZQKSA-N
4.4 Canonical SMILES
CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO)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)OC(=O)C)/CO)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
