3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
1.7351 1.1181 -0.6081 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4890 -1.0036 -0.0362 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4802 2.7383 0.5768 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7101 0.5332 1.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6954 0.2172 0.5436 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2132 0.1401 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3168 -0.9685 1.2385 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0248 0.1622 -0.8179 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1621 -2.3344 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2327 -0.7468 -0.8710 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1262 -0.1163 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8222 1.0778 1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6815 -2.7178 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5805 1.5468 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0203 -2.2338 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3596 -0.1324 -0.0184 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6984 2.1053 -0.6821 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2507 2.2105 -2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3462 -3.1272 -1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6016 -0.5408 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5397 3.6263 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7011 -1.5542 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 0.8844 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1791 -1.0096 2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7259 -0.2426 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6225 -2.4428 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6875 -3.0348 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5928 -0.6674 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3192 0.8195 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0867 -0.5078 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7348 -0.8334 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0393 2.0472 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1554 1.2536 2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7575 0.6622 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6148 -3.8121 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1356 -2.3372 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0498 0.0157 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0803 2.8660 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9205 3.1826 -2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1485 1.7988 -2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8266 -2.8200 -2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1753 -4.1906 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4968 3.0987 0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3374 4.0532 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5917 4.4454 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3888 -2.4878 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5883 -1.1795 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9556 -1.7219 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 20 2 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 23 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,4S,8R,9R,11S)-11-methoxy-3,3-dimethyl-7,12-dimethylidene-10-oxatricyclo[6.4.0.02,4]dodecan-9-yl] acetate
4.2 InChl
InChI=1S/C18H26O4/c1-9-7-8-12-15(18(12,4)5)14-10(2)16(20-6)22-17(13(9)14)21-11(3)19/h12-17H,1-2,7-8H2,3-6H3/t12-,13-,14-,15-,16-,17-/m0/s1
4.3 InChlKey
XZWTYQVMLSCUGD-UYLCUJDWSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1[C@@H]2[C@@H]([C@@H]3[C@@H](C3(C)C)CCC2=C)C(=C)[C@H](O1)OC
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
