3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.6761 -1.7813 1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5846 0.3079 -0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6574 0.4576 0.5625 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9760 2.5415 0.6150 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9227 0.2862 0.3878 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3610 0.4080 -0.0515 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7929 -0.9414 0.2916 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1894 0.4753 -0.6148 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3351 -0.5819 -0.4876 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4757 -1.9467 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9064 1.8351 -0.4934 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0015 -1.9551 0.1744 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5077 0.1854 0.1946 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1805 -2.7177 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3866 1.0306 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9571 1.5610 0.5774 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5973 0.6947 -1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0128 3.0313 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2272 -2.8906 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6590 0.6024 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1043 -1.4082 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1572 0.4110 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6459 -0.8125 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3811 -1.5356 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3062 -2.6607 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4220 2.0525 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9048 -0.3091 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4477 -3.5636 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1502 -3.1589 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1565 0.8640 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4430 2.1112 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4874 1.5163 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5667 1.7774 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9497 0.2522 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6070 0.3675 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7481 3.1543 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 2.9406 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6070 3.9510 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5789 -3.0386 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 -3.8727 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0568 -2.5052 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5293 -2.6580 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8942 -0.5910 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2981 0.8912 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6464 2.2411 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 42 1 0 0 0 0
2 13 1 0 0 0 0
2 43 1 0 0 0 0
3 15 1 0 0 0 0
3 44 1 0 0 0 0
4 16 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 13 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 16 1 0 0 0 0
11 18 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol
4.2 InChl
InChI=1S/C15H26O4/c1-7-9-10-8(14(10,2)6-16)4-5-15(3,19)11(9)13(18)12(7)17/h7-13,16-19H,4-6H2,1-3H3/t7-,8+,9-,10+,11+,12+,13-,14-,15+/m0/s1
4.3 InChlKey
QTKRWDZJFVCCLA-DWFLYGMXSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]2[C@H]3[C@H]([C@]3(C)CO)CC[C@@]([C@H]2[C@@H]([C@@H]1O)O)(C)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
