3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 77 0 1 0 0 0 0 0999 V2000
2.5046 1.1671 0.9505 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6308 -0.9350 -0.4806 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9658 0.3619 2.8381 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7412 0.3469 -0.3017 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8569 -2.0150 2.1720 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2067 4.9035 1.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8799 3.4224 0.8675 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6111 -2.2243 3.4906 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2261 -0.0846 -2.1007 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3943 -1.4025 -1.7578 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1573 1.1618 0.8207 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3769 0.3078 1.2071 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1853 0.7633 1.4941 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6359 2.5561 1.2462 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5285 -1.0234 0.4290 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9381 -0.3181 0.6882 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7169 -2.2574 1.3432 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8108 -1.3494 1.4392 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1183 2.4757 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0135 3.6769 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0442 -2.3585 2.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7944 -2.9947 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 -2.4533 2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9977 -3.5368 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9406 -0.6959 2.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3323 -0.4445 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8813 -0.3163 -1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5852 -0.4377 -2.5784 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3776 5.9985 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4282 -1.3430 -3.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7307 0.4973 -2.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8740 1.0016 -2.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1499 -2.7935 -3.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2773 1.8843 -2.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8666 -0.0880 -2.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3662 -1.4534 -2.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0292 1.1754 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3690 0.1381 2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8335 1.6473 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5095 2.7158 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 -1.2324 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1925 -0.8876 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3176 -1.9554 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0937 3.5121 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 3.7334 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7455 -3.1738 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8155 -1.9064 3.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8093 -2.9196 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7878 -4.0678 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9747 -3.4916 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 -3.7255 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0297 -4.4055 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5559 -0.0514 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5530 -0.0884 3.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5985 -1.4591 2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6154 1.1249 3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6632 -1.2909 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 -0.7971 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1759 6.9118 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4612 5.8683 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0645 6.0998 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3436 -1.3015 -4.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6096 -0.9820 -4.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9745 1.6481 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8050 1.0618 -3.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0669 1.4106 -3.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9370 -3.1888 -2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1129 -3.4126 -4.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1905 -2.9001 -2.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2464 2.5164 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2754 1.8553 -3.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9486 2.3574 -3.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5087 0.4756 -3.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2305 -2.1308 -3.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4381 -1.3977 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8904 -1.8909 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 13 1 0 0 0 0
3 56 1 0 0 0 0
4 16 1 0 0 0 0
4 27 1 0 0 0 0
5 17 1 0 0 0 0
5 57 1 0 0 0 0
6 20 1 0 0 0 0
6 29 1 0 0 0 0
7 19 2 0 0 0 0
8 23 2 0 0 0 0
9 26 2 0 0 0 0
10 27 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 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 25 1 0 0 0 0
18 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
28 32 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 33 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 34 1 0 0 0 0
31 35 2 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 36 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,3aR,4S,5R,6R,10R,11R,11aS)-4,10-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-11-yl] 2-methylbutanoate
4.2 InChl
InChI=1S/C26H40O10/c1-8-13(3)23(29)34-20-15(5)10-11-17(27)26(6,32)22(36-24(30)14(4)9-2)21-18(19(20)28)16(12-33-7)25(31)35-21/h8,14-16,18-22,28,32H,9-12H2,1-7H3/b13-8-/t14?,15-,16+,18-,19+,20-,21+,22-,26+/m1/s1
4.3 InChlKey
OWATVFJLPCMPHB-FVECMLJMSA-N
4.4 Canonical SMILES
CCC(C)C(=O)O[C@@H]1[C@@H]2[C@H]([C@@H](C(=O)O2)COC)[C@@H]([C@@H]([C@@H](CCC(=O)[C@]1(C)O)C)OC(=O)/C(=C\C)/C)O
4.5 lsomeric SMILES
-
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
