3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
1.0130 2.4085 -0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3439 0.3648 1.5961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0153 -2.3026 0.9434 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 -1.4919 -0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5620 -2.4951 0.1655 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2800 -0.2161 3.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9014 -4.3771 0.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7349 0.6992 0.1066 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8504 2.7529 -0.5856 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8964 2.8757 -0.8135 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3021 2.6594 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6462 1.5866 -1.1308 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6834 2.9294 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3036 1.9942 0.1712 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4003 2.5980 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -0.4551 -0.5946 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3475 0.5258 0.5920 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3012 -1.7786 -0.3524 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5404 2.4480 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4072 3.4641 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1136 0.3206 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5370 2.9425 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8042 -0.9317 -1.2222 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3240 -2.0205 -2.1884 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7554 -2.7787 -1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4709 -0.6432 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8392 -1.7018 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4212 -2.9373 -2.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3154 -0.7384 -2.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8866 -0.0106 2.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1368 -3.6562 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9339 -0.9469 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0393 -0.1408 3.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1807 -4.1517 2.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7828 -0.9666 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3623 -0.3740 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0601 -0.4134 -1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6396 0.1792 1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4885 0.1595 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7959 2.0607 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2047 2.5592 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7883 3.5837 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0465 1.4970 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7930 2.2584 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5997 3.9380 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6198 1.9535 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0369 3.5296 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0230 0.0740 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6316 0.3164 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6344 3.4153 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4739 1.8953 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7487 1.8952 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4886 4.4486 -0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2304 3.6210 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3667 2.9477 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1623 0.2019 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2710 3.9918 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9952 2.5778 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2737 -0.1061 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1601 -1.5408 -3.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5303 -3.1291 -2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2570 -3.6675 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0132 -3.3919 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0826 -2.4007 -3.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9774 -3.7573 -3.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4472 -1.7748 -3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3296 -0.3991 -3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 -0.1439 -3.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5536 0.8192 3.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7256 -0.9128 3.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6668 -0.4330 4.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 -3.9208 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4130 -3.6914 3.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2800 -5.2365 2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4879 -1.3965 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7150 -0.3639 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7166 -0.4315 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9680 0.6212 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5451 2.4412 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2390 3.6210 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8543 2.0099 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 30 1 0 0 0 0
3 18 1 0 0 0 0
3 31 1 0 0 0 0
4 23 1 0 0 0 0
4 32 1 0 0 0 0
5 27 2 0 0 0 0
6 30 2 0 0 0 0
7 31 2 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 40 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
18 25 1 0 0 0 0
18 27 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 26 2 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
32 35 2 0 0 0 0
32 36 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 37 1 0 0 0 0
35 75 1 0 0 0 0
36 38 2 0 0 0 0
36 76 1 0 0 0 0
37 39 2 0 0 0 0
37 77 1 0 0 0 0
38 39 1 0 0 0 0
38 78 1 0 0 0 0
40 41 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1'-acetyloxy-13'-(4-acetyloxyphenoxy)-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-11'-yl] acetate
4.2 InChl
InChI=1S/C32H40O9/c1-17-14-25-24(30(25,6)7)12-13-31(16-37-31)29(39-20(4)34)26-27(18(2)15-32(26,28(17)36)41-21(5)35)40-23-10-8-22(9-11-23)38-19(3)33/h8-11,14,18,24-27,29H,12-13,15-16H2,1-7H3/b17-14+/t18-,24-,25+,26+,27-,29-,31+,32+/m0/s1
4.3 InChlKey
KUFPLWNOBLGQAX-SHZGQSBMSA-N
4.4 Canonical SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC3=CC=C(C=C3)OC(=O)C)[C@@H]([C@@]4(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\C)CO4)OC(=O)C)OC(=O)C
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
