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
1.4733 -0.1010 1.5246 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0854 -0.1472 0.4858 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4472 0.2975 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4461 1.3166 0.4969 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0440 -0.6185 -0.3842 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4195 -0.0747 0.0943 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6947 2.2917 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2023 -2.1603 -0.4941 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7255 1.3584 -0.4228 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3905 -1.1410 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7589 2.4490 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7774 0.2198 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6375 -0.0087 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6662 -2.4495 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7535 -3.0304 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1615 1.7982 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0550 -0.6125 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6492 1.7506 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0981 -0.2703 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 3.2623 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7198 2.0472 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 -2.4227 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6485 1.3482 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3615 -1.1297 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5497 -1.0299 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1094 3.4202 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 2.5036 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9425 0.4532 -2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1197 -0.7898 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5851 0.9201 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4458 0.7046 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0107 -1.0179 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3885 0.0472 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0714 -3.2768 -0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7759 -2.7130 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6406 -2.8693 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5581 -4.0906 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7939 -2.8311 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 1.8665 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3710 2.7847 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9003 1.1076 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3947 0.0406 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 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
7 11 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 23 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,7bR)-1,1,4,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulen-4a-ol
4.2 InChl
InChI=1S/C15H26O/c1-9-7-8-15(16)10(2)5-6-11-13(12(9)15)14(11,3)4/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12+,13-,15-/m1/s1
4.3 InChlKey
QWRTXOOFEHOROQ-QUMMREBQSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@]2([C@@H]1[C@H]3[C@H](C3(C)C)CC[C@H]2C)O
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
