3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
0.2137 -2.0163 1.2828 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 0.3927 2.1571 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2649 -2.6848 0.6957 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4358 -1.7697 -1.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7332 3.0832 0.8106 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6551 -0.4385 0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4222 0.4799 -0.1808 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9603 -0.2238 0.0394 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0812 0.8497 -1.3458 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5316 -0.5675 -1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5386 1.2622 -1.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 1.1902 0.0765 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9511 1.7962 -1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6274 0.3793 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1278 0.8267 0.0582 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8250 -1.0188 1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4054 -1.8053 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5838 0.2594 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2891 -1.2408 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0167 0.7475 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7040 -1.0190 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6957 -1.6812 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9175 1.9036 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0994 0.0056 1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5472 1.2894 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4725 1.2628 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 0.8966 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9770 -0.9084 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3572 -1.2772 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1504 2.1137 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2396 0.6264 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4695 2.2546 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 1.9609 -2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0715 2.7849 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0739 1.3443 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6180 -0.3783 2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7296 -1.5879 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1440 -0.3322 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3181 0.9856 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7040 1.2589 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7072 -1.4180 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8783 -2.5697 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9180 1.5812 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1923 0.9381 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4622 -0.6674 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0993 -0.4466 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5855 0.9359 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2902 1.4800 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5189 2.2485 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 14 2 0 0 0 0
3 17 2 0 0 0 0
4 19 2 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 20 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
15 18 1 0 0 0 0
15 23 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,1'R,5S,6S,9R)-2',2',10-trimethyl-2,5',11-trioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-3-ene]-1'-carbaldehyde
4.2 InChl
InChI=1S/C20H24O5/c1-11-12-4-5-13-19(8-12,16(11)23)17(24)25-10-20(13)14(9-21)18(2,3)7-6-15(20)22/h6-7,9,11-14H,4-5,8,10H2,1-3H3/t11?,12-,13-,14-,19+,20+/m1/s1
4.3 InChlKey
NTFGUZQAIRRLSN-BJXJFWQYSA-N
4.4 Canonical SMILES
CC1C2CCC3C(C2)(C1=O)C(=O)OCC34C(C(C=CC4=O)(C)C)C=O
4.5 lsomeric SMILES
CC1[C@@H]2CC[C@@H]3[C@@](C2)(C1=O)C(=O)OC[C@@]34[C@@H](C(C=CC4=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
