3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 68 0 1 0 0 0 0 0999 V2000
6.3810 -1.0575 1.0155 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3574 -1.4814 1.8886 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5741 0.5062 -0.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 -1.4299 1.7198 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0440 2.1880 -0.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0233 1.2414 1.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8924 3.6808 0.7464 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8454 -0.9929 0.6070 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2221 -1.7509 -0.5840 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1495 -1.2029 0.3922 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2289 -1.2758 -0.8452 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9020 -0.1918 1.5311 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5848 -0.1093 1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4039 -0.8790 0.6681 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5025 -0.8557 -0.3066 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0352 -2.0870 -1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5194 -1.7765 -1.5589 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0097 -1.5565 -1.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2771 -2.5596 1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9926 -0.7136 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5126 -1.7100 -1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9874 -2.1904 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8894 0.2336 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 -1.0624 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2396 -1.1958 -2.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8360 0.2685 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7242 1.2195 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0462 -0.7891 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2662 1.2973 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5685 1.4414 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9528 2.6921 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4236 3.0253 -1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9821 4.3605 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2902 4.7135 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2362 -2.8218 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1529 -0.2537 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2805 0.6548 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6054 0.8747 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0917 -0.0895 2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8511 -3.1607 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7557 -1.8253 -2.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0122 -2.7275 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6563 -2.2765 -2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8064 -0.5581 -2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3317 -3.1073 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9928 -3.2442 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 -2.4257 2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7723 -2.7309 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9876 -1.5458 -2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0809 -2.2236 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 -3.0820 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7457 -2.2927 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5437 0.2098 2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2727 -0.9046 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 -1.9340 -3.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 -0.3129 -3.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2183 0.3574 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0332 1.9715 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1136 0.2351 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2152 -1.5125 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3479 2.4137 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4992 4.9871 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1536 5.6132 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 15 1 0 0 0 0
3 30 1 0 0 0 0
4 24 2 0 0 0 0
5 29 2 0 0 0 0
6 30 2 0 0 0 0
7 31 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 25 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 26 2 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 27 2 0 0 0 0
23 53 1 0 0 0 0
24 28 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 29 1 0 0 0 0
26 57 1 0 0 0 0
27 29 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
33 34 2 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,10S,11S,13R,14R,15S,17S)-14-(2-chloroacetyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate
4.2 InChl
InChI=1S/C27H29ClO6/c1-15-11-19-18-7-6-16-12-17(29)8-9-24(16,2)27(18)22(33-27)13-25(19,3)26(15,21(30)14-28)34-23(31)20-5-4-10-32-20/h4-5,8-10,12,15,18-19,22H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,22+,24+,25+,26+,27-/m1/s1
4.3 InChlKey
PGAGVJAYRDPYKY-QVWMRSGNSA-N
4.4 Canonical SMILES
CC1CC2C3CCC4=CC(=O)C=CC4(C35C(O5)CC2(C1(C(=O)CCl)OC(=O)C6=CC=CO6)C)C
4.5 lsomeric SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)CCl)OC(=O)C6=CC=CO6)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
