3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
4.1296 -1.0675 0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4658 -3.1433 -0.9229 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8439 2.3906 0.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0511 0.1231 -0.3824 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8208 0.9953 -0.1208 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8490 -1.2416 -0.9678 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2305 -0.8694 -0.2119 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0014 -1.7626 -0.5092 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4979 0.1878 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3411 -1.0470 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4715 -1.7512 -1.2399 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3848 0.8077 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1441 1.8590 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3071 -1.9338 0.1176 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9083 0.0570 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3492 0.8958 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1023 -2.9030 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6499 1.6417 0.7644 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5662 -2.9728 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 1.9188 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4897 2.5908 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6436 -0.0422 -1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5699 -1.4236 0.7994 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5019 -2.5838 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2888 -0.4399 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5200 0.8387 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2326 1.8190 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5214 2.3767 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1573 3.4078 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5328 1.2716 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6153 -1.6768 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1421 -2.1991 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2673 -1.6645 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4270 1.4346 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1973 0.0798 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1538 1.2152 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 2.6161 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 -2.4383 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7576 -0.5287 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7391 0.7364 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6704 1.2526 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 1.7806 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5414 -2.7280 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 -3.8578 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8061 0.9764 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 -3.9792 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6346 -2.7516 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4718 2.5307 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7607 2.6098 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3763 1.3325 -2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4529 3.3839 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6771 3.1101 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1627 -0.6504 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7626 0.3753 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2679 0.8167 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3086 -0.9341 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0870 -3.5856 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9975 2.9126 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7407 -3.1930 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4474 -2.2108 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0619 -3.2391 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6398 -0.8090 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1766 1.2130 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5427 2.6465 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4663 1.3596 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2656 2.8838 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4467 2.9552 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4590 4.2249 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0536 3.8440 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4592 1.6981 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1457 0.5764 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7863 0.6972 -0.5936 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 11 1 0 0 0 0
2 57 1 0 0 0 0
3 18 1 0 0 0 0
3 58 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 32 1 0 0 0 0
9 10 2 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
11 33 1 0 0 0 0
12 18 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 21 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 26 2 0 0 0 0
25 62 1 0 0 0 0
26 27 1 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 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
4. 国际命名与标识
4.1 IUPAC Name
(2R,5S,7R,9S,10S,12S,15S,16R)-2,16-dimethyl-15-[(E,2R)-6-methylhept-3-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
4.2 InChl
InChI=1S/C27H42O3/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26)24(30-27)23(22)29/h6,8,16-20,23-24,28-29H,7,9-15H2,1-5H3/b8-6+/t17-,18+,19+,20-,23+,24+,25-,26-,27+/m1/s1
4.3 InChlKey
RZSPALSQGRQVSC-JRWXEIKBSA-N
4.4 Canonical SMILES
C[C@H](/C=C/CC(C)C)[C@@H]1CC[C@H]2[C@@]1(CCC3=C2[C@@H]([C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)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
