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
-1.4193 4.1896 0.0226 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8088 -1.8149 0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6471 1.6257 1.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 -0.0822 -1.9812 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8542 -1.1609 0.4702 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1441 0.1339 -0.3708 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1964 -1.7624 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6341 -0.3165 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3899 -1.9893 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9249 1.5350 0.2220 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6261 -1.5198 0.8520 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5548 -0.4222 0.3479 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0542 -2.4336 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1174 -2.6343 -1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5507 1.8180 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1282 0.3557 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5535 1.7342 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5065 2.5896 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5801 0.1542 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9221 -0.9765 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6830 0.0722 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2901 0.1302 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1122 -0.1691 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2178 -3.0239 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5541 -2.0322 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6239 -1.7498 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6057 -3.3804 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0603 -2.6446 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1611 -1.8003 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6650 -3.6063 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5250 -2.1607 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1177 -2.8190 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8402 1.1511 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6471 2.8122 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4106 2.3800 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1257 2.1085 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9999 2.6210 -1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5688 2.4043 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8761 -0.5646 2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1927 1.0435 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4794 0.4403 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5515 2.5328 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 42 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
17 35 1 0 0 0 0
17 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,3R,5R,9S,10R)-9-(chloromethyl)-9-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-6-one
4.2 InChl
InChI=1S/C15H23ClO3/c1-13(2)7-10-9(13)6-12-14(3,19-12)11(17)4-5-15(10,18)8-16/h9-10,12,18H,4-8H2,1-3H3/t9-,10+,12+,14-,15+/m0/s1
4.3 InChlKey
RFIWRYBHCKNUDG-GUWLUGEHSA-N
4.4 Canonical SMILES
C[C@]12[C@H](O1)C[C@H]3[C@@H](CC3(C)C)[C@@](CCC2=O)(CCl)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
