3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
3.2232 -1.1926 -0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9123 2.0279 -0.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0765 -2.0373 1.3903 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 0.8456 0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0802 1.4822 -1.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7222 -2.4876 -0.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9736 -0.6761 -0.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7091 1.7767 0.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7857 3.3057 1.2381 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 0.1654 -0.4301 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5799 -1.2235 -0.0656 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8640 -1.5050 -0.6132 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0948 0.3543 -1.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7095 0.1617 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7674 -1.5081 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9125 -1.1700 -2.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3350 0.1941 -2.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1625 -0.6502 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2551 -1.5912 1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5866 1.3775 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9899 -0.7650 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6485 1.1393 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1825 -3.0192 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6223 -0.6889 1.4598 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9009 1.4509 0.1380 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5077 0.2007 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7632 0.0699 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3312 -0.5698 0.2448 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0304 1.2471 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6123 -1.0945 -0.4034 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7966 -0.9654 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8450 -0.3656 0.1314 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3109 1.5327 0.7508 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6457 1.1499 0.1070 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0358 3.0284 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2057 -1.9710 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4498 1.3472 -2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7358 -0.3730 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2833 -0.7427 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3046 -2.4571 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3343 -1.9258 -2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 -1.2394 -2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3334 0.3069 -3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9793 0.9911 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3746 -1.4234 2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -2.6192 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5749 1.2635 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4294 1.5911 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1444 2.2996 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9607 -0.9929 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9059 0.3113 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 2.0933 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9223 0.7353 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3561 -3.3143 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3586 -3.6306 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0755 -3.3006 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6610 -0.3593 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6784 2.1436 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2982 -0.8394 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5517 -2.2291 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5595 -1.0018 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5622 -1.5990 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9055 -1.6032 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7658 -0.4992 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0908 -0.7137 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2968 1.2677 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6904 1.5065 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9726 3.3322 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8076 3.6195 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7696 -2.5913 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7353 -0.1881 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6731 1.4717 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6283 4.2609 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 28 1 0 0 0 0
2 25 1 0 0 0 0
2 29 1 0 0 0 0
3 24 1 0 0 0 0
3 60 1 0 0 0 0
4 28 1 0 0 0 0
4 33 1 0 0 0 0
5 29 2 0 0 0 0
6 30 1 0 0 0 0
6 70 1 0 0 0 0
7 32 1 0 0 0 0
7 71 1 0 0 0 0
8 34 1 0 0 0 0
8 72 1 0 0 0 0
9 35 1 0 0 0 0
9 73 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 2 0 0 0 0
14 22 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 24 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
26 27 2 0 0 0 0
27 29 1 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
30 32 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 34 1 0 0 0 0
32 65 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aS,7S,10aR,11bR)-7-hydroxy-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
4.2 InChl
InChI=1S/C26H38O9/c1-12-18-15(34-23(12)32)9-14-13(19(18)28)5-6-17-25(2,7-4-8-26(14,17)3)11-33-24-22(31)21(30)20(29)16(10-27)35-24/h15-17,19-22,24,27-31H,4-11H2,1-3H3/t15-,16-,17-,19+,20-,21+,22-,24-,25+,26+/m1/s1
4.3 InChlKey
USHSVQJEZJGRFF-CPHRPWCNSA-N
4.4 Canonical SMILES
CC1=C2C(CC3=C(C2O)CCC4C3(CCCC4(C)COC5C(C(C(C(O5)CO)O)O)O)C)OC1=O
4.5 lsomeric SMILES
CC1=C2[C@@H](CC3=C([C@@H]2O)CC[C@H]4[C@]3(CCC[C@@]4(C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)OC1=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
