3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 95 0 1 0 0 0 0 0999 V2000
0.9179 1.0625 1.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7830 1.3571 0.8653 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4734 1.1229 0.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 -0.2821 2.9975 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1756 1.9636 -2.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 -1.8708 0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5860 -3.4302 1.0739 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0880 -1.7351 -1.8160 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7383 1.7973 -1.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5371 1.6433 -1.8822 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0603 4.2603 -2.3750 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0453 -1.7114 1.9253 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3144 -2.8704 -3.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1230 -4.8909 2.8027 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6077 0.1403 1.0577 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4665 -0.4207 0.1004 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6805 2.3105 0.1693 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5458 1.0550 0.2409 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2839 -0.9490 1.9599 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2898 0.7717 -0.6248 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1796 2.4311 1.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5565 2.0513 -0.8664 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5360 -1.2580 0.9726 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2229 -1.7775 2.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1025 -2.3413 1.8493 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0157 -1.2925 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3045 -1.8704 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2270 3.0070 2.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0642 3.3072 1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8043 1.7167 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5213 1.5426 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3651 3.1521 -2.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7590 -2.0360 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1910 -2.5307 -2.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 -4.6572 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0421 2.0047 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6847 1.8760 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0169 2.9073 -4.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7160 -2.6873 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0921 -2.9168 -3.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0773 -5.7024 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8712 2.3297 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5914 1.7339 1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8240 -1.6609 -4.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7978 -3.8387 -4.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9646 2.6413 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6847 2.0454 2.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8713 2.4992 1.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2666 3.1916 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7647 0.6209 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6077 0.4267 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1252 2.9102 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0057 -0.5527 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7705 -1.1433 3.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 -2.5864 3.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6848 -2.7127 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5662 -2.1618 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6703 -0.7228 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0097 -1.2960 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8701 -2.6445 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9167 -2.3908 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0591 2.3317 2.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6233 3.9623 2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7774 3.1793 3.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1578 4.3566 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9122 3.0233 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4229 3.2415 2.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3770 -0.9540 3.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8554 2.8340 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8515 2.2883 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3448 1.1099 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 2.4347 -3.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1668 3.8620 -4.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3727 2.2773 -4.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8490 -2.0539 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6861 -2.8125 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3393 -3.6722 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7132 -3.4680 -2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4786 -5.7286 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0199 -6.6821 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1234 -5.4869 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9642 2.4467 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6900 1.3817 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1873 -1.0403 -4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1317 -1.0464 -3.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7276 -1.9185 -4.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1661 -3.3436 -5.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7255 -4.1492 -5.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2739 -4.7421 -4.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8886 2.9944 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6129 1.9340 3.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7226 2.7415 2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 30 1 0 0 0 0
3 20 1 0 0 0 0
3 31 1 0 0 0 0
4 19 1 0 0 0 0
4 68 1 0 0 0 0
5 22 1 0 0 0 0
5 32 1 0 0 0 0
6 23 1 0 0 0 0
6 33 1 0 0 0 0
7 25 1 0 0 0 0
7 35 1 0 0 0 0
8 26 1 0 0 0 0
8 34 1 0 0 0 0
9 30 2 0 0 0 0
10 31 2 0 0 0 0
11 32 2 0 0 0 0
12 33 2 0 0 0 0
13 34 2 0 0 0 0
14 35 2 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 24 1 0 0 0 0
19 27 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 40 1 0 0 0 0
35 41 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 42 2 0 0 0 0
37 43 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 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 44 1 0 0 0 0
40 45 1 0 0 0 0
40 78 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 46 1 0 0 0 0
42 82 1 0 0 0 0
43 47 2 0 0 0 0
43 83 1 0 0 0 0
44 84 1 0 0 0 0
44 85 1 0 0 0 0
44 86 1 0 0 0 0
45 87 1 0 0 0 0
45 88 1 0 0 0 0
45 89 1 0 0 0 0
46 48 2 0 0 0 0
46 90 1 0 0 0 0
47 48 1 0 0 0 0
47 91 1 0 0 0 0
48 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4S,5R,7R,8R,9R,12R)-4,5,8,12-tetraacetyloxy-2-hydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
4.2 InChl
InChI=1S/C34H44O14/c1-17(2)29(39)42-16-33-26(45-20(5)37)23(43-18(3)35)15-32(9,41)34(33)27(46-21(6)38)24(31(7,8)48-34)25(44-19(4)36)28(33)47-30(40)22-13-11-10-12-14-22/h10-14,17,23-28,41H,15-16H2,1-9H3/t23-,24+,25+,26-,27+,28-,32-,33?,34-/m0/s1
4.3 InChlKey
ARLOYSQKSCYUOB-CZEMSBAUSA-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(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(C)C(=O)OCC12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(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
