3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-2.4861 1.7853 0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4669 -2.3082 -0.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1418 0.9747 0.3987 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0604 -0.3957 -0.3808 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0355 1.9136 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2970 1.1460 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3230 -1.0922 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4636 -0.2111 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1156 0.7654 1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1086 -1.3913 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4309 1.6952 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8575 -0.4355 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4364 0.8094 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4007 -1.3355 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9020 -2.2797 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7730 2.0845 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5671 -1.7249 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1611 -0.2015 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1070 2.3267 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1188 2.7662 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0120 0.2524 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0705 1.7269 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2445 0.1842 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1254 1.9189 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4576 1.1547 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2176 -1.2916 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0027 -0.4730 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0098 -2.2282 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6766 -2.9912 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 -2.3129 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7136 2.5994 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1472 1.9005 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2680 -2.3830 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6523 -1.5906 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3407 -2.2291 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 2 0 0 0 0
7 8 1 0 0 0 0
8 12 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 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
4. 国际命名与标识
4.1 IUPAC Name
(5R,6R)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
4.2 InChl
InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m0/s1
4.3 InChlKey
ZVMJXSJCBLRAPD-ZFWWWQNUSA-N
4.4 Canonical SMILES
CC1=COC2=C1C(=O)C(C(C2)(C)C=C)C(=C)C
4.5 lsomeric SMILES
CC1=COC2=C1C(=O)[C@@H]([C@@](C2)(C)C=C)C(=C)C
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
