3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-3.8471 0.9975 -1.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0607 -1.4664 -1.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2986 -0.0487 -0.8370 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0245 -0.6294 0.0995 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1525 0.5821 -0.3833 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7610 0.7004 1.0012 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7327 -0.3406 1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2507 -0.8108 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3057 0.7142 0.2424 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3921 0.0384 -0.2449 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9670 1.9023 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1893 -1.9127 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0219 2.0166 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9723 -0.6722 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 -1.7352 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1321 1.6151 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5921 -0.8416 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3207 1.3771 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2407 -0.9410 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6217 1.5848 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1364 0.1733 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8825 -2.3033 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0391 0.3649 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5027 0.8747 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0844 0.0232 2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2286 -1.2393 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0175 -0.5175 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5304 -1.8715 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4808 1.9695 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3258 2.7878 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0736 -2.2219 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7784 -2.7333 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5371 2.3564 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7405 2.8000 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5739 -2.7065 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8361 -1.4548 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7961 2.6569 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9748 1.2879 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4125 -0.2449 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3335 -1.6202 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7518 0.8199 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 1.4459 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9233 2.3964 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8764 2.0250 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1363 2.1631 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5134 1.5544 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4006 -2.4759 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6115 -2.4037 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1617 -3.1087 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2971 -0.7659 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 46 1 0 0 0 0
2 17 1 0 0 0 0
2 50 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
16 38 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 21 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-4-en-6-one
4.2 InChl
InChI=1S/C19H28O3/c1-12-14-5-8-18-9-13(19(22,10-18)11-20)3-4-16(18)17(14,2)7-6-15(12)21/h13,16,20,22H,3-11H2,1-2H3/t13-,16+,17-,18+,19-/m1/s1
4.3 InChlKey
CBPWJAQCXCEEKA-HWDJUHOGSA-N
4.4 Canonical SMILES
CC1=C2CC[C@@]34C[C@@H](CC[C@H]3[C@@]2(CCC1=O)C)[C@@](C4)(CO)O
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
