3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-0.1852 -1.6408 0.6272 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8538 1.0301 0.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9040 -3.5996 -0.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7390 -4.9297 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8624 -0.1714 -0.8216 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6960 0.7948 -0.6059 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5387 0.8066 0.8224 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1690 1.0131 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8811 -0.6111 1.3533 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1645 -0.3217 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5533 2.0789 -0.3926 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6246 -0.7180 0.1506 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9998 1.0464 0.8692 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0501 1.7567 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3471 -0.9392 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4339 0.3512 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7811 -2.0750 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 -0.7569 2.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 -0.1865 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0759 3.0209 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1361 -1.4298 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4023 2.3710 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2549 -2.4583 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1406 -2.0457 -1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1613 -0.1349 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8471 -2.5669 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7051 2.4238 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4676 3.5294 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8726 -1.2725 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2124 -2.4869 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0733 3.6348 -1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8357 4.7403 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1690 -3.8548 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1386 4.7931 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3098 -1.1916 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9046 0.4819 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9910 1.5459 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7080 0.3078 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9593 2.0117 -0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4892 2.6497 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0462 -0.7850 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2633 1.1468 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6664 2.4964 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2994 1.8553 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7476 -1.7613 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5046 0.2162 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3100 0.3076 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 -2.8457 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5016 -0.6530 3.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1090 -0.0158 3.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8387 -1.7560 3.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0701 2.5214 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7406 3.8889 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0734 3.4083 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8061 -1.8437 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7484 -2.3831 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3499 -3.4977 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6157 -1.3539 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2301 -3.0398 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0685 -1.8326 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6475 1.5397 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2311 3.5034 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3057 3.6765 -2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8855 5.6424 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0901 -3.8345 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8114 0.8782 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4242 5.7362 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8936 -2.1151 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3014 -4.3276 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 25 1 0 0 0 0
2 66 1 0 0 0 0
3 30 1 0 0 0 0
3 69 1 0 0 0 0
4 33 2 0 0 0 0
5 35 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 37 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 25 2 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 26 2 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 33 1 0 0 0 0
27 31 1 0 0 0 0
27 61 1 0 0 0 0
28 32 2 0 0 0 0
28 62 1 0 0 0 0
29 30 2 0 0 0 0
29 35 1 0 0 0 0
31 34 2 0 0 0 0
31 63 1 0 0 0 0
32 34 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5aS,7S,10R,10aR,11aR,12R)-1,3-dihydroxy-5a,10-dimethyl-12-phenyl-7-propan-2-yl-7,8,9,10,10a,11,11a,12-octahydrobenzo[b]xanthene-2,4-dicarbaldehyde
4.2 InChl
InChI=1S/C30H34O5/c1-16(2)19-11-10-17(3)20-12-24-25(18-8-6-5-7-9-18)26-28(34)22(14-31)27(33)23(15-32)29(26)35-30(24,4)13-21(19)20/h5-9,13-17,19-20,24-25,33-34H,10-12H2,1-4H3/t17-,19+,20-,24-,25+,30-/m1/s1
4.3 InChlKey
DOFRMKNDUPWODG-BTAFNHGTSA-N
4.4 Canonical SMILES
CC1CCC(C2=CC3(C(CC12)C(C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)C5=CC=CC=C5)C)C(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H](C2=C[C@@]3([C@H](C[C@H]12)[C@@H](C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)C5=CC=CC=C5)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
