3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-3.3925 2.1001 -0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7041 2.6708 0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5776 -2.4743 -0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2128 -3.3117 -0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3421 0.5480 0.3029 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8398 1.5974 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1612 0.3019 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2077 -0.7022 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3308 1.9058 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6801 -1.0007 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5187 1.0457 1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6755 -0.4990 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1977 0.7072 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0699 1.3819 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9133 -0.1468 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6745 -1.9251 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3944 -0.1025 -0.3171 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4193 1.1339 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0588 -1.2317 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2204 -2.1656 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5664 1.4066 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5369 -1.6783 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6721 1.0117 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0658 -0.5733 0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3280 2.5587 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6657 1.1983 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4774 2.6519 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6637 2.3702 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5747 1.1753 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1230 0.2984 2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0383 1.9862 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2825 -2.8114 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7763 -0.6670 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6508 1.6262 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4550 1.8138 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 -2.3676 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5330 -1.3859 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0962 -2.2231 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8847 1.5834 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3018 0.1210 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9864 1.6101 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7157 -0.0118 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8611 -1.6332 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1516 -0.4478 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1876 2.7677 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8777 -3.1160 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 45 1 0 0 0 0
3 19 1 0 0 0 0
3 46 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 11 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 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 16 2 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 19 1 0 0 0 0
10 20 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 13 2 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 18 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,11-dihydroxy-3,4,8,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one
4.2 InChl
InChI=1S/C20H22O4/c1-9-5-6-20(4)12(11(9)3)7-13(21)15-16(20)18(23)19-14(17(15)22)10(2)8-24-19/h7,10,22-23H,5-6,8H2,1-4H3
4.3 InChlKey
YOJNWDYXALZJGT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1COC2=C(C3=C(C(=O)C=C4C3(CCC(=C4C)C)C)C(=C12)O)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
