3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
0.4058 0.9010 2.1778 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4102 1.9743 1.6184 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1882 2.9729 -0.7320 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3819 -1.8093 0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9776 1.1010 -1.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3234 -2.8548 -1.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8611 0.0933 0.2002 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6977 0.0264 0.3603 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4533 -0.6624 -0.2866 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7675 1.5449 -0.4106 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2644 1.3112 1.0888 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4195 2.2889 0.2484 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0956 2.3877 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1371 -0.6412 -0.2852 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4526 -0.9611 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7567 0.1785 1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4626 -2.1967 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9963 -2.0053 0.3199 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7846 0.1585 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8455 -2.8450 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2286 1.4981 -1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4012 0.2111 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5801 -1.1042 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5608 3.0087 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 3.5670 -1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6375 -1.3050 -1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9837 -2.8438 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1770 -3.9949 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5102 -0.5290 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 1.3919 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0648 3.0687 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9574 -0.9208 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8144 -1.4031 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2828 -0.4620 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6276 0.6534 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 -0.8146 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2274 -2.6762 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1042 -2.4466 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7606 -2.6402 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8272 -3.8194 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0157 -3.0610 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0211 1.2439 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1789 2.0471 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6945 0.4146 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2413 -0.3532 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 3.7519 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7278 2.2702 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5138 3.5359 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 4.2810 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8376 4.1179 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5713 3.2158 -2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1926 2.9141 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4426 2.3362 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1923 -2.2359 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9736 -0.5541 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2072 -4.3366 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 -4.8208 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8213 -3.6917 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 52 1 0 0 0 0
3 12 1 0 0 0 0
3 53 1 0 0 0 0
4 14 1 0 0 0 0
4 27 1 0 0 0 0
5 19 2 0 0 0 0
6 27 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 17 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
12 31 1 0 0 0 0
13 21 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 22 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,5R,8S,9S,10S,11R,15S)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
4.2 InChl
InChI=1S/C22H30O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)17(11)24)18(25)16(20)19(3,4)8-7-15(20)28-12(2)23/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14+,15+,16-,18+,20-,21+,22-/m1/s1
4.3 InChlKey
TZECSBJPAFKEQJ-FHEFCECDSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC(C2C13COC(C2O)(C45C3CCC(C4)C(=C)C5=O)O)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3CC[C@H](C4)C(=C)C5=O)O)(C)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
