3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 67 0 1 0 0 0 0 0999 V2000
1.6334 1.3513 -2.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3384 -1.8333 -0.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9779 0.7020 -0.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9264 0.4759 -0.2817 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6146 -1.5867 2.8986 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0653 1.3146 2.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0380 3.4223 -3.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3971 -2.2386 -2.6598 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7959 -0.9012 1.3515 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0104 0.4062 -1.4893 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0310 -0.6762 -1.0571 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3572 1.2741 -0.4192 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2146 -0.3250 -0.0969 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9076 0.2047 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6953 0.5478 0.4253 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8923 -0.5760 2.1824 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3062 1.4855 2.7067 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1163 0.2714 3.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0450 2.4371 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 1.1428 1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1410 -1.5541 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9015 2.5062 -2.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 2.2897 3.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0370 3.3188 -1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3842 -2.3189 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9051 -0.2902 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7186 -2.9725 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1487 -0.2804 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1563 -4.0918 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8030 -3.4996 -1.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2275 -1.1511 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6509 1.1456 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2066 -0.0340 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5293 -0.9695 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1381 1.6873 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8619 0.2335 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6545 1.2628 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3681 -0.4668 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1826 -1.1191 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9455 2.1775 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8381 0.6144 3.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4392 -0.4014 3.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6506 -2.3983 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4764 -1.8808 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0517 -1.3070 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4133 1.4892 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8191 1.6865 4.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7419 3.1728 3.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6777 2.6366 4.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1963 4.1187 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7159 3.2672 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9674 -2.1091 3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1728 -2.2305 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8763 -0.7216 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3723 -4.8372 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5535 -3.7032 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9572 -4.6002 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2150 -2.6948 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4131 -4.2707 -2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6286 -3.9362 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1189 -1.1887 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5268 -0.7683 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8723 -2.1785 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8407 1.6437 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9171 1.7485 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5795 1.1510 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 22 1 0 0 0 0
2 11 1 0 0 0 0
2 25 1 0 0 0 0
3 13 1 0 0 0 0
3 46 1 0 0 0 0
4 15 1 0 0 0 0
4 26 1 0 0 0 0
5 16 1 0 0 0 0
5 52 1 0 0 0 0
6 20 2 0 0 0 0
7 22 2 0 0 0 0
8 25 2 0 0 0 0
9 26 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 20 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 24 2 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 53 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 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
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C23H34O9/c1-10(2)20(26)30-17-15-13(6)22(28)31-18(15)19(32-21(27)11(3)4)23(7,29)9-14(24)8-12(5)16(17)25/h10-12,14-15,17-19,24,29H,6,8-9H2,1-5,7H3/t12-,14-,15-,17-,18+,19-,23-/m0/s1
4.3 InChlKey
WOJZAWJFEPVGSB-CHYAZBGWSA-N
4.4 Canonical SMILES
C[C@H]1C[C@@H](C[C@]([C@H]([C@H]2[C@H]([C@@H](C1=O)OC(=O)C(C)C)C(=C)C(=O)O2)OC(=O)C(C)C)(C)O)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
