3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
3.5128 -0.6478 0.2686 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1292 -0.1545 0.6563 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5390 0.0374 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6973 1.2314 0.5213 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0319 -0.5669 -0.2884 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1418 2.1308 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 -0.2065 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7032 -0.3459 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2528 0.2168 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2836 2.5854 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3938 -2.0055 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4092 1.5581 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3203 -0.8193 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7037 -2.1558 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5899 -3.1158 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7329 2.2582 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9764 -0.5148 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9226 1.7659 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2882 -0.4455 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7850 3.0183 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1296 1.7227 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9759 -1.2731 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6828 0.3298 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0159 0.0690 -2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5917 0.2328 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9351 -1.4097 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5050 -0.1660 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2449 3.1603 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5789 3.2939 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2496 -3.0772 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3564 -3.0539 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1066 -4.0948 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0801 -3.0698 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 2.8316 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9259 2.9552 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5981 1.6005 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1aR,7aR,7bR)-1,1,4,7-tetramethyl-2,3,7a,7b-tetrahydro-1aH-cyclopropa[e]azulen-5-one
4.2 InChl
InChI=1S/C15H20O/c1-8-5-6-10-14(15(10,3)4)13-9(2)7-11(16)12(8)13/h7,10,13-14H,5-6H2,1-4H3/t10-,13-,14-/m1/s1
4.3 InChlKey
ITPIONJPPNGUJE-LERXQTSPSA-N
4.4 Canonical SMILES
CC1=C2[C@H]([C@H]3[C@H](C3(C)C)CC1)C(=CC2=O)C
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
