3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
-0.1845 1.7119 0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7744 1.8735 -0.7254 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9341 -3.2888 1.5329 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7180 0.3123 2.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3070 1.1583 0.9235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0874 -2.9496 -1.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8649 -1.3990 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1290 0.5038 2.8619 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2671 2.8358 -2.7634 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4077 -0.1312 -1.2311 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0282 -1.3879 -0.3552 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5159 -1.7358 -0.2848 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5497 1.0654 -1.0143 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3393 -0.4263 0.0113 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0278 0.6895 -1.0066 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6127 0.5464 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 1.3656 0.5139 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8743 -0.6702 0.2404 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5127 -0.4066 -2.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9405 -2.5845 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1663 2.5093 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8933 0.7775 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9890 -2.5013 -1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8000 -2.6600 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4504 1.8914 -0.0970 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1387 -1.9432 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7443 -0.6220 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2086 -2.8357 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4026 0.3799 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7193 0.2137 -2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3895 -2.2143 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3698 1.3707 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5676 2.9174 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7741 1.2605 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0226 0.8996 2.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7649 4.2123 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1907 0.7266 2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1177 1.2561 3.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5002 -2.7214 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2860 -1.1417 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3436 1.8213 -1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9353 -0.0554 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 0.3416 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1887 0.8012 1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1868 -1.2283 -2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8855 0.4743 -3.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4589 -0.6415 -3.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7815 -3.4408 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7423 -2.9278 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7998 3.3169 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2984 2.9538 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3650 -3.3778 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9953 -1.8796 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9968 -2.9106 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9542 2.6501 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1620 -2.1351 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4268 -1.3436 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7390 0.3657 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7944 -0.8472 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4545 -3.7040 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6886 -0.1203 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9249 1.0080 -2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2309 -0.5838 -2.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4088 1.5327 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0941 0.7798 2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6136 5.0450 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7840 4.2655 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0362 4.2955 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1563 0.4591 2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9598 2.2771 3.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1658 1.0989 3.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4972 1.0965 4.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8754 -2.0990 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9864 -3.6983 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7820 -2.3091 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 33 1 0 0 0 0
3 24 2 0 0 0 0
4 29 1 0 0 0 0
4 38 1 0 0 0 0
5 29 2 0 0 0 0
6 31 1 0 0 0 0
6 39 1 0 0 0 0
7 31 2 0 0 0 0
8 35 1 0 0 0 0
8 37 1 0 0 0 0
9 33 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
18 29 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 31 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 30 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 28 1 0 0 0 0
25 32 1 0 0 0 0
25 55 1 0 0 0 0
26 28 2 0 0 0 0
26 56 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 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
32 34 1 0 0 0 0
32 35 2 0 0 0 0
33 36 1 0 0 0 0
34 37 2 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate
4.2 InChl
InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-/m1/s1
4.3 InChlKey
NHOIBRJOQAYBJT-IMGVWCFESA-N
4.4 Canonical SMILES
CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(C4OC(=O)C)C(C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C
4.5 lsomeric SMILES
CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)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
