3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-0.5084 -1.3921 -0.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7358 -0.7865 -0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1629 0.1865 2.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 -0.3247 -3.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0434 -2.9376 -1.3455 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7877 2.5765 0.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0006 2.2677 0.2796 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9860 3.7603 -0.7660 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7015 -1.3527 0.5098 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8346 -0.9380 1.7902 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3118 -1.4823 0.6222 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9377 -0.0643 0.8266 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7566 -2.0538 -0.5294 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4849 -0.1134 -0.0959 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4025 -1.8125 1.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3254 0.5185 1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7744 0.9598 0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9602 -0.2094 -1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3056 -2.1602 -1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6916 -2.4567 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 0.2563 -0.4511 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4088 -2.5127 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8344 -0.8343 -2.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6126 0.3712 0.8395 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8254 -0.0117 2.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2254 1.2151 -2.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2446 -1.0192 -1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5979 -2.7530 2.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4263 -2.1004 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5157 1.5852 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9043 1.8303 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8176 1.8362 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0525 2.7869 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0571 3.1735 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9472 3.9916 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4113 -1.1625 2.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5546 -3.0900 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7227 0.6679 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1219 1.2573 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0913 0.6074 2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1631 1.9303 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3269 1.1463 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5134 -2.4754 -2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1083 -2.9006 -2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 -2.8874 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 -3.2915 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4114 -2.1176 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1104 0.2941 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9832 -2.7497 1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9502 -3.4412 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5310 -0.2091 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7168 -0.6393 1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1670 1.0094 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2938 -0.3373 2.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1971 1.6138 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4347 1.9210 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2578 1.2078 -3.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1205 -0.5532 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4550 -1.0935 -2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1789 -2.0438 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4735 -3.3900 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1258 -2.9104 3.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8978 0.4123 2.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5003 1.1349 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1302 3.1007 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8945 3.8252 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9856 4.4646 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2377 4.2385 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6896 4.3622 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 21 1 0 0 0 0
2 29 1 0 0 0 0
3 24 1 0 0 0 0
3 63 1 0 0 0 0
4 23 2 0 0 0 0
5 29 2 0 0 0 0
6 31 1 0 0 0 0
6 35 1 0 0 0 0
7 31 2 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 25 1 0 0 0 0
13 19 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
14 38 1 0 0 0 0
15 28 2 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 23 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 30 1 0 0 0 0
21 48 1 0 0 0 0
22 29 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
24 31 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
32 34 2 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-[(1S,3S,7R,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate
4.2 InChl
InChI=1S/C27H34O8/c1-14-16-7-9-25(4)22(15-8-10-33-13-15)34-19(29)12-27(14,25)35-18-11-17(28)24(2,3)21(26(16,18)5)20(30)23(31)32-6/h8,10,13,16,18,20-22,30H,1,7,9,11-12H2,2-6H3/t16-,18-,20-,21-,22-,25-,26-,27-/m0/s1
4.3 InChlKey
GOYZKWCPWBKPIG-KDSQYEHRSA-N
4.4 Canonical SMILES
CC1(C(C2(C3CCC4(C(OC(=O)CC4(C3=C)OC2CC1=O)C5=COC=C5)C)C)C(C(=O)OC)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@H]3C(=C)[C@]1(CC(=O)O[C@H]2C4=COC=C4)O[C@@H]5[C@]3([C@H](C(C(=O)C5)(C)C)[C@@H](C(=O)OC)O)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
