3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
4.3958 1.2479 -0.9369 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9735 2.6618 -1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8054 -0.8415 0.9717 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3942 0.4902 0.2839 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5607 -0.7957 0.2542 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6904 1.8220 0.1784 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2633 -0.5880 -0.6263 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4516 0.6133 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2082 1.9235 -0.0321 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7633 0.4119 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4410 -1.9225 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6870 -0.7294 -0.0945 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4399 -1.8876 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1328 0.5253 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0249 -1.6160 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1769 -1.1609 1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5790 -0.7095 0.2620 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8249 -2.0389 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0128 -0.1114 -0.6000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7779 1.6801 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1921 1.1316 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 -1.4968 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2285 -1.0282 -0.5701 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2434 4.0417 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2304 -1.9646 -1.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5003 -0.2161 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4009 -0.2699 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6741 0.5471 0.4753 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9323 -0.3665 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6042 1.4975 1.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2284 0.4552 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0015 -1.3054 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1264 2.6834 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5887 -0.3135 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 2.4760 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6859 0.2610 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3057 1.3596 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5820 -1.7293 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9375 -2.8930 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 -2.5286 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8876 -2.4772 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 -1.1427 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5269 -2.5832 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6506 -2.1172 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0538 -1.2500 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5402 -0.3936 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8171 -0.4432 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4120 -2.8007 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7419 -2.4045 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8691 0.2562 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6347 2.0144 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6113 2.5247 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6243 0.8861 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8327 1.8898 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3126 -2.4765 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4582 -0.9517 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1182 -1.6770 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2249 -1.6554 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3132 -1.5552 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6504 4.4541 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3083 4.2241 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9577 4.5654 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5159 -2.7804 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2118 -2.4396 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0086 -1.4347 -2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6841 0.4396 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2217 -0.9280 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7250 1.1667 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8942 -0.9912 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6589 2.0529 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4072 2.2404 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6823 0.9524 2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3050 1.0148 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1062 -0.1982 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2860 1.1648 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9139 -1.9112 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1562 -2.0003 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0010 -0.7407 -1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 9 1 0 0 0 0
2 24 1 0 0 0 0
3 17 1 0 0 0 0
3 59 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 35 1 0 0 0 0
10 17 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 20 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
19 23 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
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 58 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 2 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 67 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 68 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5S,7R,9S,10S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-ol
4.2 InChl
InChI=1S/C29H46O3/c1-17(2)18(3)8-9-19(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(30)16-29(28)26(32-29)25(24)31-7/h8-9,17-21,23,25-26,30H,10-16H2,1-7H3/b9-8+/t18-,19+,20-,21+,23-,25-,26-,27+,28+,29-/m0/s1
4.3 InChlKey
BJTPDQYXZBBHFO-MCNHYONISA-N
4.4 Canonical SMILES
CC(C)C(C)C=CC(C)C1CCC2=C3C(CCC12C)C4(CCC(CC45C(C3OC)O5)O)C
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3[C@H](CC[C@]12C)[C@]4(CC[C@@H](C[C@]45[C@H]([C@H]3OC)O5)O)C
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
