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
3.2548 1.1646 0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3200 -0.7625 -0.7768 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3751 -1.6063 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 -0.1608 -0.4607 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9043 -0.3277 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8532 0.9269 0.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0436 1.0440 0.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3175 2.2238 -0.1601 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2089 2.2488 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2032 -2.0037 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0570 -2.6736 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0558 -1.0135 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5712 1.2084 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1177 -0.2116 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5828 2.3418 -1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3484 -2.3985 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1490 -0.9758 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3095 0.0129 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4813 0.6430 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6917 0.9800 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7213 3.1459 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 2.6555 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3927 2.9805 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 -1.3007 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1819 -2.0864 1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7089 -2.9792 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4651 -3.5948 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 -2.3686 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0474 -2.8955 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9737 1.6820 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8770 1.8272 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0894 -0.2929 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2202 -0.5251 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1323 1.5223 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1562 3.2749 -2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6519 2.3637 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3584 1.8511 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6438 -3.0237 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 -2.8696 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1665 -2.3920 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 37 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 10 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 12 2 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1aR,2S,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulen-2-ol
4.2 InChl
InChI=1S/C15H24O/c1-8-5-6-10-9(2)7-11(16)13-14(12(8)10)15(13,3)4/h9-11,13-14,16H,5-7H2,1-4H3/t9-,10-,11+,13-,14+/m1/s1
4.3 InChlKey
QKUHHSKUAZHDLP-BLUODKFWSA-N
4.4 Canonical SMILES
CC1CC(C2C(C2(C)C)C3=C(CCC13)C)O
4.5 lsomeric SMILES
C[C@@H]1C[C@@H]([C@@H]2[C@@H](C2(C)C)C3=C(CC[C@H]13)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
