3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-0.4578 1.3480 -0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3324 -0.1758 1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0462 -0.9690 -0.0797 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9834 -0.0023 -0.8426 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1968 -0.1515 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8762 1.1573 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0593 -2.3347 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4111 -0.0487 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 -0.4996 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8268 2.1593 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4828 0.4946 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3341 -0.8960 -0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8060 0.7560 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1469 1.8161 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6517 -0.9385 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1236 0.7134 1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8646 0.1601 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0465 -0.1340 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4063 -1.0782 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8314 -1.3766 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3581 -1.0854 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9732 -0.2119 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9096 -2.8436 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4056 -2.2552 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7695 -2.9748 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7152 -1.5214 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5624 3.1790 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0391 -1.5279 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1024 1.4154 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9093 2.5913 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3610 -1.6028 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4247 1.3407 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5034 0.9959 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8180 -1.9416 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8309 -0.8147 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8770 -2.0830 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3308 -1.8287 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3869 -0.4772 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 18 1 0 0 0 0
2 35 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 21 1 0 0 0 0
4 8 1 0 0 0 0
4 22 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
9 26 1 0 0 0 0
10 14 2 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 16 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S,3S)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
4.2 InChl
InChI=1S/C18H18O2/c1-3-4-13-5-10-17-16(11-13)12(2)18(20-17)14-6-8-15(19)9-7-14/h3-12,18-19H,1-2H3/b4-3+/t12-,18-/m0/s1
4.3 InChlKey
GXJSAHXNLJFDPO-OFXNJDNMSA-N
4.4 Canonical SMILES
CC=CC1=CC2=C(C=C1)OC(C2C)C3=CC=C(C=C3)O
4.5 lsomeric SMILES
C/C=C/C1=CC2=C(C=C1)O[C@@H]([C@H]2C)C3=CC=C(C=C3)O
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
