3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 1 0 0 0 0 0999 V2000
1.4485 0.9749 -1.9187 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2898 0.3930 1.9335 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9169 -1.3051 1.2390 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7090 -1.0351 -0.9187 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8550 -2.0440 0.2133 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0637 -2.7072 -0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0583 1.3029 -0.5743 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4975 0.1016 0.1979 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9161 0.3745 0.8498 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5095 -0.5185 1.1446 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5240 1.2863 -1.0260 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9685 -0.2945 0.8800 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7506 1.1794 -0.2118 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3909 2.6313 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3654 0.2827 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1327 2.5642 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3187 1.2094 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5969 -0.9993 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7676 1.1058 2.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8423 -0.2268 0.2543 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0962 -0.9108 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5028 -0.2997 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9686 1.7215 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 2.1545 1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8755 -1.3197 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3024 -0.0906 -2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1565 -2.3187 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3631 -3.2122 -1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3343 -0.6724 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2031 -1.4555 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0139 2.2430 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6083 0.6099 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7501 3.3340 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6957 3.0752 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5297 3.3360 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4311 2.8620 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 -1.4974 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4409 -1.6655 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1729 0.5151 2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2844 2.0796 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7212 1.2668 2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9115 -0.1717 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4634 -1.9242 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2686 -0.3692 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6036 1.1741 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0586 1.6067 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7606 2.7844 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9202 2.1790 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5231 1.8496 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4944 3.1865 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3145 0.2385 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8558 0.6686 -2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3757 -1.0208 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3157 -3.2242 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4545 -2.8686 -2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7570 -4.2308 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 12 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 25 2 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 22 2 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 23 1 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R,8S,10S,11R,12R,15S,17S)-5,12,16,16-tetramethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-15-yl] acetate
4.2 InChl
InChI=1S/C22H28O6/c1-10-14-16-21(26-16)9-6-12-19(3,4)13(25-11(2)23)7-8-20(12,5)15(21)17-22(14,27-17)28-18(10)24/h12-13,15-17H,6-9H2,1-5H3/t12-,13+,15+,16-,17+,20-,21+,22+/m1/s1
4.3 InChlKey
WDPSZJMRQVJIBN-CLAXDQGUSA-N
4.4 Canonical SMILES
CC1=C2C3C4(O3)CCC5C(C(CCC5(C4C6C2(O6)OC1=O)C)OC(=O)C)(C)C
4.5 lsomeric SMILES
CC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4[C@H]6[C@@]2(O6)OC1=O)(CC[C@@H](C5(C)C)OC(=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
