3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
4.2607 -0.9990 -0.2642 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8963 1.9667 -1.4964 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1988 1.7135 2.7001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5712 -0.3369 -0.2702 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1434 -0.8373 1.0958 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8765 -0.8320 -1.0247 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0915 -0.1641 -0.2255 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5521 -0.1810 1.2368 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8932 -0.9154 -0.5727 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4915 -2.3409 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9479 -2.3425 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1811 -0.6868 2.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8243 -0.7132 0.6807 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6339 1.2554 -0.5201 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3497 1.2012 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2012 -1.2906 1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9177 -0.6550 -2.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7057 1.2482 1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0689 -2.3210 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6535 2.0194 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2795 -1.2105 0.4756 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5276 -2.6844 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3452 -2.6007 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0916 -0.1968 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4804 1.0057 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6639 3.0146 -2.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2771 2.0655 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5176 2.5822 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6287 3.2358 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2020 -0.7677 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3003 -0.2657 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 -3.0286 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2890 -2.7038 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9434 -2.7848 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3177 -2.9746 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0412 0.3732 2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5973 -1.1592 3.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8921 0.3568 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6703 1.1792 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1473 1.8223 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5176 1.5517 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1818 1.4897 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1450 -2.3821 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 -1.0675 2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 0.3693 -2.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1820 -1.2918 -3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9019 -0.9238 -2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6822 -3.0968 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5415 -2.3874 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3169 3.0555 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6443 1.9722 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7643 -1.2949 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5412 -1.0657 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9456 -2.0244 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 -3.7041 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3852 -2.8786 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9691 -3.3433 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5229 0.1124 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0133 -0.6653 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0866 0.6643 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5959 1.4895 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0241 3.5470 -2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5154 2.6033 -2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0110 3.7286 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2160 1.6147 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5134 2.9253 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0484 3.4235 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4227 1.8110 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2415 3.9755 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1989 2.8893 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7274 3.7405 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 53 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
8 18 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 38 1 0 0 0 0
14 20 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 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 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R,5R,9S,10S,11S,12R,13S,16S)-12-hydroxy-13-methoxy-10,11-dimethyl-5-(3-methylbutyl)pentacyclo[9.5.2.01,10.04,9.012,16]octadecan-15-one
4.2 InChl
InChI=1S/C26H42O3/c1-16(2)9-10-17-7-6-8-19-18(17)11-12-25-14-13-23(3,24(19,25)4)26(28)21(29-5)15-20(27)22(25)26/h16-19,21-22,28H,6-15H2,1-5H3/t17-,18-,19+,21+,22+,23+,24-,25+,26-/m1/s1
4.3 InChlKey
OPAUAZBACXZIPA-SAHVQCNHSA-N
4.4 Canonical SMILES
CC(C)CC[C@H]1CCC[C@H]2[C@@H]1CC[C@]34[C@]2([C@](CC3)([C@@]5([C@H]4C(=O)C[C@@H]5OC)O)C)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
