3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
4.3523 -1.3834 1.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9473 -3.0196 0.7431 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0523 0.6525 -0.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5702 -0.6598 -0.1837 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7473 0.6232 -0.3220 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8518 -1.9778 -0.1631 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6216 0.4675 -0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1501 -0.8214 0.3736 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2595 0.4669 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6316 -0.7392 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3589 -2.0384 -0.2120 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0332 -0.5871 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4835 1.7180 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0429 0.0578 0.4456 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0111 1.6044 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 1.7517 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7304 -1.9170 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7109 0.5060 0.3041 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1698 -1.3989 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7097 1.0311 -1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9774 1.8403 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5883 0.8075 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1860 0.9473 -0.0216 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0049 2.3793 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5087 0.3952 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4954 0.0105 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8158 -0.5557 0.1021 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0094 0.3282 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9240 -1.9989 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9003 1.7665 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3559 -0.2566 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3432 -2.8663 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0929 -0.9682 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0499 -2.3907 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1741 -0.4058 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5318 -1.5461 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3835 1.4921 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0265 2.7019 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0597 0.0226 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0887 1.4046 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4536 2.5752 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9872 2.2292 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5940 2.4513 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6015 -2.8818 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5104 -2.0659 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7417 0.2126 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7080 -1.4723 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7101 -2.0110 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 1.9756 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7080 1.1618 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2101 0.2644 -2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1178 2.2532 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4413 2.5713 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0277 1.7913 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4277 0.8337 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1416 0.0815 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2089 0.9876 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3012 -3.8778 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4950 -0.2063 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6748 2.4114 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9527 2.9300 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3096 2.9428 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6508 0.3091 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3554 0.0959 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8196 -0.5923 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0178 0.3719 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7667 -2.5210 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0221 -2.5719 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0574 -2.0331 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7698 2.3585 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8462 1.7880 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0136 2.2715 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3792 -0.4073 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1803 0.4145 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5587 -1.2155 -0.3948 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 58 1 0 0 0 0
3 18 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 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 32 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 33 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 34 1 0 0 0 0
12 18 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 21 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 57 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 26 2 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 31 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
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,5S,7R,9S,10S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
4.2 InChl
InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-21,24-25,29-30H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21-,24-,25-,26+,27+,28-/m0/s1
4.3 InChlKey
PCIZFQVDNDHRPP-WOIVZMLFSA-N
4.4 Canonical SMILES
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3=C2C(C4C5(C3(CCC(C5)O)C)O4)O)C
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H](C)C(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
4.6 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
