3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
-2.0983 -0.1383 2.9744 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6835 0.0318 -1.9418 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0913 3.9368 -0.6784 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5099 -0.4667 -2.1230 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7109 0.2862 0.5385 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1433 -0.2422 -0.0101 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5830 0.0958 -0.5689 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1286 -1.8337 -0.0816 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2938 -0.5032 1.8497 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4098 0.4015 -1.4179 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9497 0.5430 -2.0247 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7420 1.8039 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3372 0.0570 -2.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7462 -2.4798 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3787 -2.0205 1.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7636 0.6956 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 0.2186 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3832 2.3766 1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8445 1.7432 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4167 -2.5136 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7779 2.0313 -2.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8851 0.0316 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1418 2.3681 1.1560 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5891 -1.0807 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4668 0.3909 -1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2152 3.8356 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2815 2.2268 2.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6081 -1.3760 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4640 -1.8711 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5119 -2.4265 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3610 -2.9252 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3684 -3.1969 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4346 -0.9900 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3506 -2.1378 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2693 -0.2550 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4615 1.4896 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2491 0.0239 -2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4500 2.0016 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1151 2.3970 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6089 0.4846 -3.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3181 -1.0237 -2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7172 -3.5718 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5036 -2.2728 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1714 -2.4873 2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6160 -2.3928 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2876 -0.1200 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2424 -0.1538 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3877 1.3102 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3307 2.2709 2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4143 3.4506 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6284 -2.2808 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 -3.6045 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2857 -2.2514 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5199 2.6689 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2136 2.4106 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8972 2.1776 -3.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7321 -0.5802 3.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8062 0.5020 -2.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9944 1.8531 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2486 1.1758 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4500 4.4638 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1851 4.2622 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 1.1968 2.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3006 2.4918 2.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 2.8908 3.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1206 -0.4366 -2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6934 -1.6693 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8108 3.4163 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2966 -2.6387 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2708 -3.5366 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0545 -4.0201 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 57 1 0 0 0 0
2 10 1 0 0 0 0
2 58 1 0 0 0 0
3 26 1 0 0 0 0
3 68 1 0 0 0 0
4 25 1 0 0 0 0
4 28 1 0 0 0 0
4 66 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 34 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 37 1 0 0 0 0
12 18 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
23 59 1 0 0 0 0
24 28 1 0 0 0 0
24 29 2 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 67 1 0 0 0 0
30 32 1 0 0 0 0
30 69 1 0 0 0 0
31 32 2 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R,4aS,5R,7R,7aS)-9-[(2S)-1-hydroxypropan-2-yl]-8-(1H-indol-3-yl)-4,4a,7-trimethyl-1,2,3,4,5,6,7,7a,10,11-decahydrobenzo[d]naphthalene-1,5-diol
4.2 InChl
InChI=1S/C28H39NO3/c1-16-13-24(32)27(4)18(3)9-10-23(31)28(27)12-11-19(17(2)15-30)25(26(16)28)21-14-29-22-8-6-5-7-20(21)22/h5-8,14,16-18,23-24,26,29-32H,9-13,15H2,1-4H3/t16-,17-,18-,23+,24-,26+,27-,28?/m1/s1
4.3 InChlKey
ZMEZVDUXYBOYTB-KNFQJDNVSA-N
4.4 Canonical SMILES
CC1CCC(C23C1(C(CC(C2C(=C(CC3)C(C)CO)C4=CNC5=CC=CC=C54)C)O)C)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@H](C23[C@]1([C@@H](C[C@H]([C@H]2C(=C(CC3)[C@H](C)CO)C4=CNC5=CC=CC=C54)C)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
