3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-4.8557 -1.3755 -0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5310 2.9636 -0.7663 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.8519 -0.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5828 -0.7484 -0.2014 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7905 0.5872 -0.4301 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6645 0.6521 0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4260 -0.6628 -0.1987 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2728 -0.7625 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3972 0.2511 0.9534 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8157 -0.7942 -1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7042 -1.9842 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0151 -0.2596 -0.3612 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6891 1.8267 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6562 -1.9156 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9698 -0.7044 0.0862 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7821 1.6539 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4423 1.8586 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5890 0.8654 1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6230 0.5780 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9373 1.8724 -0.0615 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8872 0.7327 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6155 -1.8972 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3365 -0.8854 1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 0.6157 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3692 -0.6807 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6331 -0.4934 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6863 -1.7539 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1151 0.1991 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6289 -0.1979 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0079 -1.8220 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5371 -2.1133 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2264 -2.8903 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1823 2.0728 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1046 2.7199 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5358 -1.9451 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1922 -2.8298 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3609 1.8877 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5660 2.4026 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0154 2.8116 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3262 1.8636 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3899 -0.0530 2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1813 1.5912 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5047 1.2854 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6265 0.5369 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6828 0.6389 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1017 2.0626 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3323 1.6021 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7079 1.0852 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3516 0.2531 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4377 -1.8363 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2514 -2.8626 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8941 -1.7991 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0160 -0.0537 2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4196 -0.9548 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1978 -1.7555 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4785 2.9727 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4040 -2.5955 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 55 1 0 0 0 0
2 20 1 0 0 0 0
2 56 1 0 0 0 0
3 22 1 0 0 0 0
3 57 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 21 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,5S,7S,9S,10R,13R,14R)-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-7,14-diol
4.2 InChl
InChI=1S/C20H34O3/c1-17(12-21)9-14(22)10-18(2)15(17)6-7-20-8-13(4-5-16(18)20)19(3,23)11-20/h13-16,21-23H,4-12H2,1-3H3/t13-,14-,15-,16+,17-,18-,19-,20+/m1/s1
4.3 InChlKey
MXIMVMNHKVTJLO-JULPPZSOSA-N
4.4 Canonical SMILES
CC1(CC(CC2(C1CCC34C2CCC(C3)C(C4)(C)O)C)O)CO
4.5 lsomeric SMILES
C[C@@]1(C[C@H](C[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(C)O)C)O)CO
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
