3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 91 0 1 0 0 0 0 0999 V2000
3.8651 0.0990 -1.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4407 -0.0992 1.8788 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6435 -1.3509 0.8604 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7937 -2.4310 0.3454 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2932 1.1696 -0.7819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6245 -1.5342 0.3563 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3934 0.5800 1.8690 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6021 0.1308 -0.6057 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6794 -4.1831 -1.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1394 -2.5395 -1.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0215 2.1119 2.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3838 2.2930 -0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1141 0.5698 0.1461 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9405 1.3903 0.7050 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5151 0.7288 0.7079 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5850 -1.2214 -0.6852 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2147 -0.1745 -0.5449 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3165 -0.8699 0.6254 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0847 -1.4727 -0.6669 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2954 1.5415 0.1545 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1270 2.6846 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 1.8607 0.9053 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6550 2.9127 -0.1644 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2888 -0.5858 -0.6592 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0332 1.3816 0.7419 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2511 0.6088 -0.5704 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3329 -2.2643 -1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5631 2.5934 2.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0791 3.5451 -1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1223 1.4900 -1.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8853 -3.7407 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4163 0.8438 -3.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5685 -2.4560 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7650 2.7794 -1.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4078 1.0700 2.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5634 1.0869 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 -4.5828 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8178 -3.3782 1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6746 0.1314 3.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9110 0.4653 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9793 1.1538 -1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1082 -0.8085 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2450 0.5689 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3737 -1.3935 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4421 -0.7048 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 1.6250 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4301 0.4450 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7266 -1.0960 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7973 -1.8822 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7497 1.5672 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7184 2.5627 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6398 3.5513 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6722 2.6117 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9265 3.6044 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3960 -1.0892 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6162 2.3026 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3674 -3.2303 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8733 -2.4167 -2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3702 -1.9615 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8107 0.3791 2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5522 3.0411 2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1611 3.4139 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 1.9362 3.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5456 4.4878 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1510 3.7674 -1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8630 2.8871 -2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5407 -2.2985 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0410 1.7806 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5095 1.5915 -3.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3562 0.2844 -3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6096 0.1668 -3.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6857 3.3897 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6645 3.3574 -2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5559 -4.4605 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2966 -5.6353 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2821 -4.2983 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0614 -2.7980 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6699 -4.0239 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9385 -4.0014 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0745 -0.8096 3.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4109 0.5786 4.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7539 -0.0423 4.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8411 2.1456 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 -1.3591 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0768 1.1048 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5285 -2.3831 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4277 -1.1600 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 60 1 0 0 0 0
3 18 1 0 0 0 0
3 67 1 0 0 0 0
4 19 1 0 0 0 0
4 31 1 0 0 0 0
5 20 1 0 0 0 0
5 68 1 0 0 0 0
6 24 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 36 1 0 0 0 0
9 31 2 0 0 0 0
10 33 2 0 0 0 0
11 35 2 0 0 0 0
12 36 2 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 25 1 0 0 0 0
22 28 1 0 0 0 0
22 53 1 0 0 0 0
23 29 1 0 0 0 0
23 54 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
26 30 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 32 1 0 0 0 0
30 34 2 0 0 0 0
31 37 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 38 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
39 80 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 83 1 0 0 0 0
42 44 2 0 0 0 0
42 84 1 0 0 0 0
43 45 2 0 0 0 0
43 85 1 0 0 0 0
44 45 1 0 0 0 0
44 86 1 0 0 0 0
45 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13S,15R)-8,10,12-triacetyloxy-2,6,15-trihydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate
4.2 InChl
InChI=1S/C33H42O12/c1-15(2)32(44-28(38)21-12-10-9-11-13-21)25(41-18(5)34)17(4)31(40)22-14-16(3)24(37)33(22)29(39)30(8,45-33)26(42-19(6)35)23(31)27(32)43-20(7)36/h9-13,16-17,22-27,29,37,39-40H,1,14H2,2-8H3/t16-,17+,22-,23-,24-,25-,26-,27+,29+,30+,31-,32-,33+/m0/s1
4.3 InChlKey
LZUPONYGHMLQEQ-XIBSZNTPSA-N
4.4 Canonical SMILES
CC1CC2C3(C(C(C(C(C3C(C4(C(C2(C1O)O4)O)C)OC(=O)C)OC(=O)C)(C(=C)C)OC(=O)C5=CC=CC=C5)OC(=O)C)C)O
4.5 lsomeric SMILES
C[C@H]1C[C@H]2[C@]3([C@@H]([C@@H]([C@]([C@@H]([C@@H]3[C@@H]([C@@]4([C@H]([C@@]2([C@H]1O)O4)O)C)OC(=O)C)OC(=O)C)(C(=C)C)OC(=O)C5=CC=CC=C5)OC(=O)C)C)O
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
