3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
1.7752 -2.5663 -0.6654 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7387 -0.4728 -0.4785 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6152 2.2558 0.1696 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4598 -4.4095 0.6778 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1523 -0.5202 -0.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4512 1.8406 2.8487 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2745 -0.6454 1.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 -0.9726 0.4822 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7551 0.0021 0.4506 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0396 -1.3553 -0.8801 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4236 1.4631 0.0332 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2184 -2.3572 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8833 -0.2664 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6810 2.1544 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1941 -3.2657 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0072 0.2842 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3909 1.6791 -1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2878 2.7180 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8214 2.6863 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6795 -2.8162 1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8382 -0.2706 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5961 3.3547 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5267 2.2724 2.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9581 -0.7584 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8670 4.1574 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8682 -1.2374 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3169 -1.9665 -2.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1779 -0.9876 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2169 -0.5436 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1713 0.0362 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2536 -1.5986 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 1.4257 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3926 0.2557 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3184 1.9970 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 1.6729 -2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4486 2.5913 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6820 3.7203 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5302 3.1460 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 -2.1540 2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7246 -3.8658 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4464 -1.2065 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8853 0.4461 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7382 4.0061 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5432 2.9990 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 2.7739 2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7469 3.5335 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9503 4.5219 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8889 5.0134 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 -0.8486 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7022 -1.2981 -2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6970 -2.8083 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1101 -2.3685 -2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8941 -1.3095 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5737 -0.4549 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 24 1 0 0 0 0
3 11 1 0 0 0 0
3 22 1 0 0 0 0
4 15 2 0 0 0 0
5 21 1 0 0 0 0
5 49 1 0 0 0 0
6 23 2 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 20 2 0 0 0 0
13 16 2 0 0 0 0
13 33 1 0 0 0 0
14 19 2 0 0 0 0
14 23 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aS,4S,5S,6E,10Z,11aR)-5-ethoxy-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
4.2 InChl
InChI=1S/C21H26O7/c1-5-26-18-15(11-23)8-6-7-14(10-22)9-16-17(13(4)21(25)27-16)19(18)28-20(24)12(2)3/h8-9,11,16-19,22H,2,4-7,10H2,1,3H3/b14-9-,15-8-/t16-,17+,18+,19+/m1/s1
4.3 InChlKey
JSCXGQXFCTYXGO-NZZWCAEFSA-N
4.4 Canonical SMILES
CCOC1C(C2C(C=C(CCC=C1C=O)CO)OC(=O)C2=C)OC(=O)C(=C)C
4.5 lsomeric SMILES
CCO[C@@H]/1[C@H]([C@@H]2[C@@H](/C=C(/CC/C=C1/C=O)\CO)OC(=O)C2=C)OC(=O)C(=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
