3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
98102 0 1 0 0 0 0 0999 V2000
0.7993 -2.7019 -2.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9718 -1.2946 -0.4860 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5435 0.8610 1.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5134 -1.9327 0.8023 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6728 0.2332 -2.3967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8270 4.6066 0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3168 2.7864 1.4998 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8921 -3.1625 -1.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0674 2.3995 1.9284 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6944 -2.3379 1.4469 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7023 0.0708 2.9606 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 -0.7437 -1.3189 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9574 0.7710 -1.2874 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9124 -1.6847 -1.5645 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5368 1.3881 -0.8965 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6640 -1.2684 -2.2292 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7094 0.8253 -1.7242 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7014 -0.7427 -1.7820 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0700 1.0233 -0.1979 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9696 -1.4532 -0.4640 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1047 -2.9989 -1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2885 0.0561 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4886 1.3477 -2.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9746 1.2603 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5593 2.9268 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6004 -1.5897 -2.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7851 1.3846 -3.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1992 1.4767 -1.9047 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2090 1.5030 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6411 1.9146 0.4792 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2061 2.1110 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2612 3.3908 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2562 1.4281 1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5723 -2.5148 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1421 1.6150 2.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4898 -2.3441 1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4405 0.9319 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4922 1.3428 3.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7931 -2.9521 0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5170 0.4052 -3.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 -2.8179 2.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6768 -0.4337 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0852 1.1902 2.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5422 5.1994 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8079 -2.5145 1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4489 -0.9128 2.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8624 -3.7417 1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3283 -4.3070 2.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4166 -0.9918 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4594 0.9839 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8294 -1.0080 -3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4633 -1.0891 -2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4434 2.0478 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8852 -1.9885 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5665 -3.8112 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 -3.3622 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9160 0.1835 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9070 0.3698 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2876 2.4093 -2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1005 0.8232 -3.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5774 1.2729 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0086 3.3903 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4472 3.3527 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8910 -1.6038 -3.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2708 -2.4464 -3.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2236 -0.7007 -3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1265 1.1825 -3.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 2.4736 -3.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5680 0.9206 -3.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0414 2.1914 -2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6493 2.8868 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2212 1.7142 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2580 3.1899 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8158 2.3964 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5996 0.5631 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8569 1.2588 2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3704 2.2821 3.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1220 0.6575 3.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5030 0.8926 3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8693 -0.5813 -3.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 0.8520 -4.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3876 1.0203 -3.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2990 -2.0052 3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6547 -3.1267 3.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 -3.6756 2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3366 -1.0016 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1955 2.0706 3.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4901 6.2854 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5910 4.8978 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 4.9437 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7418 -3.2273 2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -2.4379 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0919 -1.5405 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8800 -1.8769 2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5004 -4.0074 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2140 -5.3952 2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3890 -4.0770 2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7885 -3.9053 3.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 34 1 0 0 0 0
3 19 1 0 0 0 0
3 35 1 0 0 0 0
4 20 1 0 0 0 0
4 36 1 0 0 0 0
5 28 1 0 0 0 0
5 40 1 0 0 0 0
6 32 1 0 0 0 0
6 44 1 0 0 0 0
7 32 2 0 0 0 0
8 34 2 0 0 0 0
9 35 2 0 0 0 0
10 36 2 0 0 0 0
11 43 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 49 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 23 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
17 18 1 0 0 0 0
17 24 1 0 0 0 0
17 27 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 28 1 0 0 0 0
24 29 2 0 0 0 0
25 32 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 31 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
30 37 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 39 1 0 0 0 0
35 38 1 0 0 0 0
36 41 1 0 0 0 0
37 42 1 0 0 0 0
37 43 2 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 45 1 0 0 0 0
39 47 2 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 83 1 0 0 0 0
41 84 1 0 0 0 0
41 85 1 0 0 0 0
42 46 2 0 0 0 0
42 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 91 1 0 0 0 0
45 92 1 0 0 0 0
45 93 1 0 0 0 0
46 94 1 0 0 0 0
47 48 1 0 0 0 0
47 95 1 0 0 0 0
48 96 1 0 0 0 0
48 97 1 0 0 0 0
48 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C37H50O11/c1-11-19(2)34(41)48-33-31-32-35(6,18-45-31)27(46-21(4)38)16-28(47-22(5)39)36(32,7)26(15-29(40)43-10)37(33,8)30-20(3)24(14-25(30)42-9)23-12-13-44-17-23/h11-13,17,24-28,31-33H,14-16,18H2,1-10H3/b19-11+/t24-,25+,26-,27-,28+,31-,32+,33-,35-,36+,37-/m1/s1
4.3 InChlKey
MSOGCLLYGZKBRH-SQYBHLNFSA-N
4.4 Canonical SMILES
C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@H]([C@]1(C)C4=C([C@@H](C[C@@H]4OC)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C
4.5 lsomeric SMILES
-
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
