3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-2.1280 -2.5504 -0.1506 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0671 2.0049 1.8336 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7060 1.6632 1.6305 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5825 0.6351 -2.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5090 1.3123 0.6661 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4048 -0.4094 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4448 0.1448 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7805 -0.9462 0.6206 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5546 -1.3309 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1121 -1.1348 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9388 0.9093 1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4774 -2.4315 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6106 2.2741 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8726 0.3187 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6489 -0.3355 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6825 -0.8022 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7179 -2.2109 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0957 -2.0447 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5601 1.5394 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1415 1.5892 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0806 -0.6825 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9515 1.6460 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7128 0.5334 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4248 2.1514 -2.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9681 -1.8428 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2710 -0.8240 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5257 -3.0052 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1681 -2.8922 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3519 2.7267 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2615 3.1222 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8163 0.7310 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1921 -0.4396 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6276 -0.8262 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3085 -3.1984 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6805 -2.9248 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 2.8422 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0240 2.4510 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4330 2.6023 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7928 0.6328 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2410 3.1528 -2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7896 1.5091 -3.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1849 2.1929 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0272 -1.5608 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8626 -2.6407 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7338 -2.2293 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 5 1 0 0 0 0
2 36 1 0 0 0 0
3 11 2 0 0 0 0
4 20 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
10 17 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 20 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,10S)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1,2-dihydronaphtho[1,2-g][1]benzofuran-11-one
4.2 InChl
InChI=1S/C21H20O4/c1-11-5-4-6-15-14(11)7-8-16-18(15)21(24,9-13(3)22)20(23)17-12(2)10-25-19(16)17/h4-8,12,24H,9-10H2,1-3H3/t12-,21-/m0/s1
4.3 InChlKey
WQYKPUPMMFGHQW-QKVFXAPYSA-N
4.4 Canonical SMILES
CC1COC2=C1C(=O)C(C3=C2C=CC4=C(C=CC=C43)C)(CC(=O)C)O
4.5 lsomeric SMILES
C[C@H]1COC2=C1C(=O)[C@@](C3=C2C=CC4=C(C=CC=C43)C)(CC(=O)C)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
