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
-4.5991 1.5715 -0.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1484 -2.3241 -1.4523 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9562 0.9523 -1.3318 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3959 0.8384 0.2238 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7044 -0.4952 0.6660 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7967 -0.7085 0.1853 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6056 0.6050 0.4689 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9425 0.7393 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1310 -0.2033 -1.0102 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7159 1.0381 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4709 2.0428 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8526 0.4661 0.1744 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6315 -1.7190 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 1.8411 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1520 0.5207 0.1782 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5938 -1.6156 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 -1.8753 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 -1.1247 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6925 -0.9127 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8771 -1.6715 1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8445 -0.4069 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5472 0.9627 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8847 1.4786 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6106 -0.4057 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 0.7500 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2518 0.3707 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2863 1.7194 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7562 -0.2122 -1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6523 0.5396 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8925 2.1031 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 2.2526 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9137 2.9423 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2523 -1.7969 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1015 -2.6760 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8671 1.7569 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5102 2.7426 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1168 -1.9699 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4318 -2.3040 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 -2.8317 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8469 -2.0348 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8946 -1.3604 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5164 -0.3723 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7391 -0.8803 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7052 -1.4953 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9043 -1.1313 2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3363 -2.6485 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5981 -0.8170 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3709 -1.2382 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3892 0.1898 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2052 1.9749 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1593 0.2966 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6063 1.2695 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9748 1.3817 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6364 2.5261 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2863 1.2116 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2196 -2.5908 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2822 1.8207 -1.0406 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 18 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
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 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,4R,5R,9R,10R,13R,14R)-5,9-bis(hydroxymethyl)-5,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
4.2 InChl
InChI=1S/C20H34O3/c1-17(12-21)7-3-8-20(13-22)15(17)6-9-19-10-14(4-5-16(19)20)18(2,23)11-19/h14-16,21-23H,3-13H2,1-2H3/t14-,15-,16-,17+,18-,19+,20+/m1/s1
4.3 InChlKey
UZFORYGXRNFDDG-VMJIZDNZSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(C)O)CO)CO
4.5 lsomeric SMILES
C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(C)O)CO)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
