3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 93 0 1 0 0 0 0 0999 V2000
0.7221 1.6620 -0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5505 1.1467 1.2811 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5703 2.9348 -1.7587 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1206 -0.2977 -0.2258 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9768 -1.9982 -1.3705 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0854 4.6629 0.7456 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1159 0.3138 -1.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1354 -2.1565 -0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7563 -2.3279 1.1699 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8228 0.7393 1.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0384 -1.7291 -1.7896 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7440 -3.4498 0.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3546 -0.1608 -1.8856 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8803 -2.1032 1.3404 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0026 -1.1972 3.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6802 1.6378 -0.0542 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9065 0.4220 -1.0357 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4313 2.4992 -0.3954 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9815 2.4833 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4391 0.4068 -1.2548 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8018 1.8898 -1.2836 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1186 3.7200 0.4969 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3312 -0.9611 -0.6129 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9085 2.4574 -0.2535 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0544 1.7009 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3851 3.7273 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2888 2.1830 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2985 0.2710 -0.1546 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1788 -1.1310 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4680 3.6525 1.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5760 -0.9756 0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0308 -1.1110 0.4476 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8232 1.6025 1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3571 2.5216 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7085 0.7293 1.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -1.3511 -2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8901 -1.3505 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1126 -3.1890 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4210 0.2441 3.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5443 -1.9940 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2343 0.0784 -2.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2899 -2.6022 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7777 -2.2124 2.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7975 -4.1676 -1.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8936 0.1553 -3.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7528 -3.8292 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4776 -3.5467 3.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4831 0.6808 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7245 3.4998 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 2.7164 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6459 -0.0163 -2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4451 2.3204 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5184 4.6407 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5676 -1.1247 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1713 2.6883 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7026 1.8268 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8456 1.7044 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4711 3.2614 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3532 0.0663 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0203 2.7836 2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0864 4.5381 2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5501 3.6323 2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0305 3.7312 -1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8617 -0.9991 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6474 -0.2748 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8579 1.1525 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 2.5907 2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6081 1.0090 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2197 2.0190 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2961 3.5133 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5741 2.6609 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6958 -1.5622 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0030 -1.3653 -2.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9024 -0.7158 3.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 0.9814 3.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3634 0.1151 3.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1216 -2.8618 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7810 -2.3342 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2219 -1.2833 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8504 -4.2497 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7173 -3.8553 -2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3085 -5.1412 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2819 -0.7038 -4.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3666 1.0896 -3.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8160 0.1447 -4.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9983 -4.6155 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9462 -3.5885 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6817 -4.1887 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5684 -3.8084 2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1410 -4.3081 2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6546 -3.4965 4.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 24 1 0 0 0 0
2 16 1 0 0 0 0
2 35 1 0 0 0 0
3 18 1 0 0 0 0
3 63 1 0 0 0 0
4 20 1 0 0 0 0
4 37 1 0 0 0 0
5 23 1 0 0 0 0
5 38 1 0 0 0 0
6 26 2 0 0 0 0
7 28 1 0 0 0 0
7 41 1 0 0 0 0
8 31 1 0 0 0 0
8 42 1 0 0 0 0
9 32 1 0 0 0 0
9 43 1 0 0 0 0
10 35 2 0 0 0 0
11 37 2 0 0 0 0
12 38 2 0 0 0 0
13 41 2 0 0 0 0
14 42 2 0 0 0 0
15 43 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
21 27 1 0 0 0 0
21 52 1 0 0 0 0
22 26 1 0 0 0 0
22 30 1 0 0 0 0
22 53 1 0 0 0 0
23 29 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
25 28 1 0 0 0 0
25 33 1 0 0 0 0
25 34 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 31 1 0 0 0 0
28 59 1 0 0 0 0
29 32 1 0 0 0 0
29 36 2 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 32 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
35 39 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
37 40 1 0 0 0 0
38 44 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
41 45 1 0 0 0 0
42 46 1 0 0 0 0
43 47 1 0 0 0 0
44 80 1 0 0 0 0
44 81 1 0 0 0 0
44 82 1 0 0 0 0
45 83 1 0 0 0 0
45 84 1 0 0 0 0
45 85 1 0 0 0 0
46 86 1 0 0 0 0
46 87 1 0 0 0 0
46 88 1 0 0 0 0
47 89 1 0 0 0 0
47 90 1 0 0 0 0
47 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,4S,5S,6R,7R,9R,10S,11S,13R,15S)-2,7,9,10,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-5-yl] acetate
4.2 InChl
InChI=1S/C32H44O15/c1-13-12-31(46-21(9)38)22(24(13)41-16(4)33)25(42-17(5)34)14(2)26(43-18(6)35)27(44-19(7)36)29(45-20(8)37)30(10,11)28-23(39)15(3)32(31,40)47-28/h13,15,22,24-29,40H,2,12H2,1,3-11H3/t13-,15-,22+,24-,25-,26+,27+,28-,29+,31+,32+/m0/s1
4.3 InChlKey
YBKKAGOLXZOIRX-ICPRFOGGSA-N
4.4 Canonical SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@H]([C@H]([C@H](C([C@@H]3C(=O)[C@@H]([C@]2(O3)O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C)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
