3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
3.0202 0.1658 -0.6207 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3009 1.9203 0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4459 2.6982 1.3037 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3246 -0.1956 -0.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6141 -2.3999 0.5019 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 -4.2496 -0.1584 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3651 -3.0535 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1569 2.5080 3.1394 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7436 1.0862 -0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6998 2.9938 1.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9600 1.2772 -0.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0691 -1.6411 0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3687 -1.5247 0.9091 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7249 2.0451 -0.4466 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0548 2.3074 -1.1921 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4433 2.9022 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1992 1.5747 -0.4612 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6721 2.5116 -0.1143 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8995 2.1880 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0732 -0.5650 0.0073 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8045 -2.0546 -0.2058 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9650 -2.9078 0.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3064 -2.3819 -0.2048 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4267 -0.8754 0.0365 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8794 3.3562 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3913 3.7620 -1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1187 2.1292 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2570 2.4630 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7058 -0.3068 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1943 2.7392 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5231 4.3626 -2.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8360 1.7776 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7012 0.7051 -0.3696 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9911 -0.4598 -1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5015 -1.7012 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2072 -3.0357 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3187 -3.9338 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9979 -3.2915 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 -3.4634 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8823 -2.5258 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6743 -2.8698 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6627 -1.9322 1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5587 -2.1042 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4553 0.9935 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9491 1.8539 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6201 2.7447 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2322 3.9678 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1470 1.8614 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9023 1.4488 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0737 -0.3434 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6136 -2.2620 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9581 -2.9616 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4073 -2.6072 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 -0.6469 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8186 4.3545 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9371 3.4997 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5358 4.3634 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3213 2.2686 2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7197 -0.4496 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5969 -0.7672 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7608 -2.2195 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7947 -4.2329 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3910 3.8198 -3.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7670 5.4178 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4247 2.3778 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0226 1.2909 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2925 -2.8489 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2181 0.3514 0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5625 1.4277 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7375 -0.1847 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0629 -0.7394 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4674 0.5993 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7376 -2.8602 -2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1665 -3.5275 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1399 -4.8815 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8448 -4.2002 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9725 -4.0558 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7297 -2.3894 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8177 -3.0063 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 -1.3383 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4725 -1.0216 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 27 1 0 0 0 0
3 18 1 0 0 0 0
3 28 1 0 0 0 0
4 20 1 0 0 0 0
4 24 1 0 0 0 0
5 21 1 0 0 0 0
5 61 1 0 0 0 0
6 22 1 0 0 0 0
6 62 1 0 0 0 0
7 23 1 0 0 0 0
7 67 1 0 0 0 0
8 28 2 0 0 0 0
9 29 1 0 0 0 0
9 69 1 0 0 0 0
10 30 2 0 0 0 0
11 33 1 0 0 0 0
11 72 1 0 0 0 0
12 35 2 0 0 0 0
13 43 1 0 0 0 0
13 81 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
18 25 1 0 0 0 0
18 49 1 0 0 0 0
19 27 2 0 0 0 0
19 28 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
24 29 1 0 0 0 0
24 54 1 0 0 0 0
25 30 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 31 2 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 32 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 33 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 34 1 0 0 0 0
33 68 1 0 0 0 0
34 35 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 38 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 77 1 0 0 0 0
40 42 2 0 0 0 0
40 78 1 0 0 0 0
41 43 2 0 0 0 0
41 79 1 0 0 0 0
42 43 1 0 0 0 0
42 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-1-[(3R,4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione
4.2 InChl
InChI=1S/C30H38O13/c1-2-21-22-12-20(11-19(35)10-18(34)9-17(33)8-5-15-3-6-16(32)7-4-15)41-28(39)23(22)14-40-29(21)43-30-27(38)26(37)25(36)24(13-31)42-30/h2-4,6-7,14,18,20-22,24-27,29-32,34,36-38H,1,5,8-13H2/t18-,20-,21+,22-,24+,25+,26-,27+,29-,30-/m0/s1
4.3 InChlKey
NRVMYJKCFMJRML-HTYJTZAGSA-N
4.4 Canonical SMILES
C=C[C@@H]1[C@@H]2C[C@@H](OC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CC(=O)C[C@H](CC(=O)CCC4=CC=C(C=C4)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
