3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 80 0 1 0 0 0 0 0999 V2000
3.0543 1.0263 0.4863 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 -1.1112 0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6980 2.0350 0.5317 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6448 -0.0186 1.3523 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3034 -2.4216 -0.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1273 -2.6924 -0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3197 -3.5012 -1.1503 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5295 -1.8192 3.0821 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5088 0.7563 0.0521 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5193 1.8296 -0.5411 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8685 1.9462 0.1991 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8923 0.8580 -0.7167 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7409 1.0631 1.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3845 1.7201 -2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7497 1.5473 1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6261 1.8453 2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9525 -0.6839 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7385 1.7948 -2.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6841 0.7603 -2.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9948 1.1069 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3323 3.4256 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9805 -0.0862 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3691 0.4755 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2557 -0.1398 -3.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1599 0.2857 -0.0299 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4487 -0.4424 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3989 0.6620 0.7825 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6012 -0.1984 0.3936 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9574 -1.9114 -0.4453 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2342 -1.6822 0.3668 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9171 -1.5253 -0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9896 -0.3378 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5063 -3.3675 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0552 -1.1990 1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0283 2.7928 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2548 1.8830 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8987 0.1246 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6629 1.6427 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1127 0.7852 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2422 2.5345 -2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4998 2.0758 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9544 0.4803 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8318 2.9196 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6431 1.6174 3.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7364 -0.9465 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 -1.4234 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0370 -0.8387 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5887 1.6711 -3.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1762 2.7910 -2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6481 0.0947 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3422 1.5650 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4531 3.7625 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2946 3.5710 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6100 4.0936 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8833 -0.1922 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8705 -1.1030 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4665 1.4546 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5346 0.6626 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9387 -0.9072 -2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0461 -0.1332 -4.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3127 0.5541 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1945 0.5740 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0149 0.1193 -0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1075 -1.6436 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1057 -2.0487 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9731 -1.7803 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8044 -1.1991 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6233 0.4588 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8803 2.1355 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2778 -3.6658 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2653 -4.0394 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4220 -1.9900 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9048 -0.5740 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3016 -0.2764 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4166 -2.1135 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4373 -3.3531 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0481 -4.4334 -1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2508 -2.3355 3.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
2 29 1 0 0 0 0
3 27 1 0 0 0 0
3 69 1 0 0 0 0
4 28 1 0 0 0 0
4 74 1 0 0 0 0
5 30 1 0 0 0 0
5 75 1 0 0 0 0
6 31 1 0 0 0 0
6 76 1 0 0 0 0
7 33 1 0 0 0 0
7 77 1 0 0 0 0
8 34 1 0 0 0 0
8 78 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 19 1 0 0 0 0
12 22 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 24 2 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 26 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
26 31 1 0 0 0 0
26 32 2 0 0 0 0
27 28 1 0 0 0 0
27 62 1 0 0 0 0
28 30 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 33 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 34 1 0 0 0 0
32 68 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[[(1R,4aS,5R,8aS)-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C26H44O8/c1-16-5-8-20-25(2,15-33-24-23(32)22(31)21(30)19(14-29)34-24)10-4-11-26(20,3)18(16)7-6-17(13-28)9-12-27/h9,18-24,27-32H,1,4-8,10-15H2,2-3H3/b17-9-/t18-,19-,20-,21-,22+,23-,24-,25+,26+/m1/s1
4.3 InChlKey
RHEKLYSVSMYNQX-NNAYNVENSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(=C)C2CCC(=CCO)CO)C)COC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CC/C(=C/CO)/CO)C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)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
