3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 96 0 1 0 0 0 0 0999 V2000
-0.2991 -3.0415 0.9256 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1194 -4.1724 -1.9232 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0992 0.8708 0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3248 -4.3689 -0.2089 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1004 -1.2205 0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6205 0.9846 1.3227 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7836 -0.1908 -0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3799 1.2889 -0.9342 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6097 0.8164 1.7940 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0858 -1.4087 -2.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9210 0.6609 3.5902 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7822 1.9239 -3.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7437 -0.3475 1.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8556 -2.4200 -0.3012 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7150 -0.8455 -0.0918 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4320 -2.8291 -0.6574 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1092 -2.8668 -1.4202 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3295 -2.9366 -0.3878 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7812 -0.5083 0.2798 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0411 -3.5189 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8102 -1.3339 -0.5228 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6239 -0.4256 1.1121 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1837 -2.3964 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0827 -0.8880 1.0099 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0721 -0.0182 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0538 -2.7132 -1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9311 -3.1100 1.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0639 -5.0540 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 1.3997 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1612 -1.2742 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7792 1.3893 2.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7261 2.1851 -1.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1171 0.0129 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4586 -1.1535 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2691 2.8271 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7559 2.8862 2.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0166 3.5479 -1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7219 0.7548 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5253 -0.4439 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9319 -2.5373 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6481 3.7224 1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1154 3.2722 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6490 4.6412 -2.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4820 3.6554 -0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8735 5.0631 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3408 4.6127 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7198 5.5082 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2322 -3.3899 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0882 -2.2045 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 -0.6876 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8560 -0.8904 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 -0.9175 1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8740 -2.9045 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2311 -2.6901 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5553 -0.6627 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 -0.4177 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2388 0.0122 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4170 -2.9842 -2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4148 -1.6987 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9350 -3.3633 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9068 -2.0618 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5948 -3.6271 2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9718 -3.4000 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3348 -5.4844 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7845 -5.4489 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0557 -5.4384 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5955 -4.3751 -2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2460 -4.6773 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2690 -0.5389 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8468 3.2663 2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7539 3.2007 3.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6438 3.2925 2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3753 3.6732 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0297 1.7494 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5822 0.1942 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0040 0.8595 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7834 -1.0176 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4397 -0.2974 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1703 0.5393 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1042 -3.1847 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1861 -3.0285 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8648 -2.4725 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7688 3.3917 2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8314 2.5951 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7690 5.6324 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6076 4.5412 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2789 4.5981 -3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1485 3.5021 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7252 2.8965 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6959 4.6381 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1678 5.7605 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2227 4.9591 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8953 6.5519 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 67 1 0 0 0 0
3 19 1 0 0 0 0
3 29 1 0 0 0 0
4 18 1 0 0 0 0
4 68 1 0 0 0 0
5 21 1 0 0 0 0
5 30 1 0 0 0 0
6 22 1 0 0 0 0
6 31 1 0 0 0 0
7 24 1 0 0 0 0
7 33 1 0 0 0 0
8 25 1 0 0 0 0
8 32 1 0 0 0 0
9 29 2 0 0 0 0
10 30 2 0 0 0 0
11 31 2 0 0 0 0
12 32 2 0 0 0 0
13 33 2 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
18 23 1 0 0 0 0
18 26 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 35 1 0 0 0 0
30 34 1 0 0 0 0
31 36 1 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
34 39 1 0 0 0 0
34 40 1 0 0 0 0
34 69 1 0 0 0 0
35 41 2 0 0 0 0
35 42 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
37 43 1 0 0 0 0
37 44 1 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
41 45 1 0 0 0 0
41 83 1 0 0 0 0
42 46 2 0 0 0 0
42 84 1 0 0 0 0
43 85 1 0 0 0 0
43 86 1 0 0 0 0
43 87 1 0 0 0 0
44 88 1 0 0 0 0
44 89 1 0 0 0 0
44 90 1 0 0 0 0
45 47 2 0 0 0 0
45 91 1 0 0 0 0
46 47 1 0 0 0 0
46 92 1 0 0 0 0
47 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,4S,5R,6S,7S,8S,9S)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
4.2 InChl
InChI=1S/C34H46O13/c1-17(2)28(38)42-16-33-26(44-20(6)36)22(43-19(5)35)15-32(9,41)34(33)25(37)23(31(7,8)47-34)24(45-29(39)18(3)4)27(33)46-30(40)21-13-11-10-12-14-21/h10-14,17-18,22-27,37,41H,15-16H2,1-9H3/t22-,23+,24-,25?,26-,27+,32-,33-,34?/m0/s1
4.3 InChlKey
HAHJPPZGVANYSD-LMWFANDHSA-N
4.4 Canonical SMILES
CC(C)C(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)C(O3)(C)C)O)(C)O)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(C)C(=O)OC[C@@]12[C@H]([C@H](C[C@](C13C([C@@H]([C@@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)C(O3)(C)C)O)(C)O)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
