3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
-0.4874 0.9576 -2.5703 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6540 -0.0447 0.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9552 1.4234 1.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0006 0.6947 -4.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2314 -4.1086 2.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2346 -1.3587 1.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5512 3.0822 0.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8243 1.7358 1.9136 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 -1.0415 -1.3062 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7839 -1.1755 -0.0148 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8955 0.2416 -1.3833 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0261 -1.2844 1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7694 -0.9451 -2.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3690 -0.0539 -1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1365 -2.3076 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3067 0.0130 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4807 0.3044 -3.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0146 0.4248 0.8839 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0763 -0.7226 1.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4331 -2.0346 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6523 -1.8302 -3.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7057 -3.7314 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7339 -0.3619 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8517 -0.2828 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6407 0.9855 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5881 2.7119 1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8932 2.2849 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9791 0.8462 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6607 3.6400 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0030 1.9374 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7021 -1.9259 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3824 -2.0906 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6875 0.9203 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3883 -0.2927 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6660 -1.5311 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6812 -0.3856 -2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0152 0.8515 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1312 -0.9272 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6636 -0.3743 2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1343 -2.8689 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8480 -2.7558 -2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 -1.6615 -3.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2474 -3.8341 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5484 -4.4296 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3982 0.4952 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8587 -0.6948 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0679 -1.1791 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5036 -5.0216 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 2.5327 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0591 2.2139 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5093 3.1222 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4058 -0.1541 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5948 3.4344 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7940 3.5224 2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3653 4.6732 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5779 2.9410 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6350 1.8808 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5043 2.4309 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 17 2 0 0 0 0
5 22 1 0 0 0 0
5 48 1 0 0 0 0
6 24 2 0 0 0 0
7 26 2 0 0 0 0
8 30 1 0 0 0 0
8 58 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 21 2 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 20 2 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
19 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 43 1 0 0 0 0
22 44 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 25 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 29 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aS,6E,10Z,11aS)-9-acetyloxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C22H28O8/c1-12(7-8-23)21(26)29-19-10-16(11-24)5-6-17(28-15(4)25)13(2)9-18-20(19)14(3)22(27)30-18/h5,7,9,17-20,23-24H,3,6,8,10-11H2,1-2,4H3/b12-7+,13-9-,16-5+/t17?,18-,19?,20+/m0/s1
4.3 InChlKey
INXZZSZBRLXKNT-DXVTZFNJSA-N
4.4 Canonical SMILES
CC1=CC2C(C(CC(=CCC1OC(=O)C)CO)OC(=O)C(=CCO)C)C(=C)C(=O)O2
4.5 lsomeric SMILES
C/C/1=C/[C@H]2[C@H](C(C/C(=C\CC1OC(=O)C)/CO)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O2
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
