3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
3.6698 -0.1600 -1.4163 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2612 1.1313 1.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 -1.6468 0.9380 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 -2.4067 -1.6063 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8968 2.4147 -1.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1691 0.7286 0.9781 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6295 0.1454 -0.4732 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0875 1.4316 0.2645 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3537 -1.1100 0.3887 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0766 2.1258 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7112 2.3444 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7391 -3.1901 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6713 -2.2388 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5955 -3.4791 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6378 -2.4043 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4310 1.2989 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 1.3457 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1049 -0.0015 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3179 -1.0813 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3840 3.4268 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7575 2.3945 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8944 -2.6618 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8592 3.4663 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3565 -0.2712 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7589 -1.6024 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 0.3824 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3975 2.1554 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6963 -0.8351 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4883 3.0932 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9913 1.5537 2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5476 -2.7989 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2977 -4.1264 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9880 -4.4317 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4372 -3.6054 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0017 0.5059 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3680 -0.8615 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0960 4.2321 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3623 -0.9004 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5775 1.9628 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2043 -3.6810 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2905 -2.3314 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0895 4.3195 -1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7274 -1.8330 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9370 3.2499 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9847 0.3400 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 38 1 0 0 0 0
2 8 1 0 0 0 0
2 39 1 0 0 0 0
3 9 1 0 0 0 0
3 41 1 0 0 0 0
4 13 2 0 0 0 0
5 21 1 0 0 0 0
5 44 1 0 0 0 0
6 24 1 0 0 0 0
6 45 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 17 2 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 36 1 0 0 0 0
20 23 2 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,10,11,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
4.2 InChl
InChI=1S/C19H20O6/c20-14-4-1-10-2-6-16(22)18(24)19(25)17(23)9-11-3-5-15(21)13(8-11)12(14)7-10/h1,3-5,7-8,17-21,23-25H,2,6,9H2
4.3 InChlKey
HXRHVUWGMADGQP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)C(C(C(CC2=CC(=C(C=C2)O)C3=C(C=CC1=C3)O)O)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
