3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
2.0959 -0.6737 0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6744 1.8420 0.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6638 2.3620 0.9893 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4281 1.6497 0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2143 -4.1509 1.3889 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5714 -3.4524 -0.3517 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5837 0.1015 1.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1344 2.1326 -0.7634 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4643 1.1561 -0.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1737 3.7383 -1.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8766 3.9857 1.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2113 -0.9946 0.5787 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5625 -1.3463 -0.8362 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0038 -1.6543 -0.8288 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3778 0.0794 1.3164 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6875 -0.5193 -0.0068 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1021 -0.3206 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6402 -0.4132 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3302 -2.4311 -1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2284 -3.0971 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3582 -2.2159 1.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5563 -1.5682 -2.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6572 0.9014 -0.3179 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0105 -3.8725 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5224 1.5049 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6701 -4.0766 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7978 0.4079 -0.4802 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4857 -3.5756 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0231 1.5553 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2984 0.1743 -0.3113 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0785 1.3314 -0.9347 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0596 2.7733 -0.4987 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4884 2.4601 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0612 1.3884 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5883 2.6757 -0.3871 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7776 2.7817 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5273 4.0316 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3494 -4.6711 2.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6589 -0.4330 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7398 0.1571 2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4813 0.4039 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6784 0.4451 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2371 -1.2294 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3287 -1.1304 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0399 -0.2359 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0855 -2.3139 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4123 -2.2730 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0837 -2.9379 1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7356 -1.9067 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4154 -2.7308 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3421 -0.5909 -2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1314 -2.3301 -2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6429 -1.7094 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4336 0.7354 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0808 -4.5097 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7784 -4.2440 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4490 -5.1040 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5517 0.4365 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6038 -0.7865 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9679 1.3159 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7546 2.8121 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9563 2.8331 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1901 0.8064 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9280 2.7892 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5340 3.4222 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1480 0.8505 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 4.0690 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9441 4.9393 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 -5.1001 3.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8286 -5.4590 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0585 -3.8675 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7317 0.2966 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8933 3.6447 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5222 4.7913 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 27 1 0 0 0 0
2 23 1 0 0 0 0
2 25 1 0 0 0 0
3 25 2 0 0 0 0
4 27 1 0 0 0 0
4 32 1 0 0 0 0
5 28 1 0 0 0 0
5 38 1 0 0 0 0
6 28 2 0 0 0 0
7 30 1 0 0 0 0
7 66 1 0 0 0 0
8 34 1 0 0 0 0
8 36 1 0 0 0 0
9 31 1 0 0 0 0
9 72 1 0 0 0 0
10 35 1 0 0 0 0
10 73 1 0 0 0 0
11 37 1 0 0 0 0
11 74 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 25 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
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 23 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 26 2 0 0 0 0
20 28 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 29 1 0 0 0 0
23 54 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
26 57 1 0 0 0 0
27 30 1 0 0 0 0
27 58 1 0 0 0 0
29 33 1 0 0 0 0
29 34 2 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
31 35 1 0 0 0 0
31 60 1 0 0 0 0
32 35 1 0 0 0 0
32 37 1 0 0 0 0
32 61 1 0 0 0 0
33 36 2 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,4aR,6R,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
4.2 InChl
InChI=1S/C27H36O11/c1-26-10-16(13-7-8-35-12-13)36-24(33)15(26)9-19(27(2)14(23(32)34-3)5-4-6-18(26)27)38-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-8,12,15-22,25,28-31H,4,6,9-11H2,1-3H3/t15-,16-,17-,18-,19+,20-,21+,22+,25+,26+,27-/m0/s1
4.3 InChlKey
RBPCODNTTHTSFN-QMBZDBIBSA-N
4.4 Canonical SMILES
C[C@@]12C[C@H](OC(=O)[C@@H]1C[C@H]([C@@]3([C@H]2CCC=C3C(=O)OC)C)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)C5=COC=C5
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
