3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
3.2057 1.0236 0.6323 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 -0.0934 0.5944 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3432 0.6385 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2722 1.4093 0.6982 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1040 -0.6974 -0.2552 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2770 -0.3966 0.3790 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3241 2.2958 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1577 -2.2376 -0.4227 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9273 0.9484 -0.0267 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1037 -1.6551 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 2.1757 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6636 0.5099 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4667 0.7266 -1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0832 -2.7663 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4344 -2.9464 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2399 1.0649 -1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3287 -0.6267 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4981 1.8142 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1158 -0.2955 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1622 -0.3660 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6577 3.3280 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3367 2.1671 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0189 -2.4471 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9545 -1.7565 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4785 -1.6787 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6565 3.0864 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1129 2.1883 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1879 -0.3897 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2971 1.3766 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5652 0.4401 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5426 0.8422 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1009 1.5795 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9555 -0.1759 -1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4276 -3.7191 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 -2.9091 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6093 -2.8631 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3030 -2.5377 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3735 -4.0138 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9596 0.3033 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3538 0.9865 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7176 2.0275 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6153 1.8758 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 42 1 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 12 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1aR,4R,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
4.2 InChl
InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15-/m1/s1
4.3 InChlKey
AYXPYQRXGNDJFU-QTPLKFIXSA-N
4.4 Canonical SMILES
CC1CCC2C1C3C(C3(C)C)CCC2(C)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(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
