3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-2.6333 -1.6348 -0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3753 -0.9843 -1.2615 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0247 -2.9473 0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2418 1.4276 -0.0979 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2998 -0.2215 0.7156 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3332 0.2208 -1.0836 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4087 -0.8553 -0.4919 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5552 0.6012 0.3440 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7610 0.7521 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0783 2.3698 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2602 1.6419 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6571 -0.5053 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7255 -0.2949 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5254 2.2505 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3512 -1.9417 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1886 0.9048 2.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0212 -1.3280 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9663 0.5443 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5023 -0.9447 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0044 0.5478 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 -1.3035 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8534 1.1614 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0698 3.1453 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3472 2.8965 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2331 1.1840 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0502 2.4011 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5376 0.1020 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7689 -0.8869 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3366 1.6818 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3669 3.1427 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8691 2.5888 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9713 1.6099 2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7562 0.3251 3.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 -1.8672 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1408 -0.8640 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2514 -2.1046 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8498 1.1805 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8203 -0.1055 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2423 1.1725 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5411 -0.4080 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 15 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,6R,7S,10S)-10-(2-hydroxypropan-2-yl)-7-methyl-11-methylidene-4-oxatricyclo[5.3.1.02,6]undecan-3-one
4.2 InChl
InChI=1S/C15H22O3/c1-8-11-9(14(2,3)17)5-6-15(8,4)10-7-18-13(16)12(10)11/h9-12,17H,1,5-7H2,2-4H3/t9-,10+,11+,12-,15+/m0/s1
4.3 InChlKey
DFXRRWWJMJRDNJ-MVIRXUPPSA-N
4.4 Canonical SMILES
CC12CCC(C(C1=C)C3C2COC3=O)C(C)(C)O
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]([C@@H](C1=C)[C@@H]3[C@H]2COC3=O)C(C)(C)O
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
