3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
2.1310 -1.7018 2.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4083 -0.1224 0.8606 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6131 -2.8317 -1.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7310 0.2515 -0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7183 -4.3239 1.6600 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8110 1.1800 -2.9093 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3731 1.3281 -2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5479 3.6944 2.3641 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1701 -1.9388 -0.3464 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1556 -3.4659 0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1975 0.8131 -2.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0652 -0.7798 0.3444 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3037 -1.9511 1.3072 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1939 -1.2326 -0.9146 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3250 0.0415 -0.0595 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0501 1.5725 -0.1812 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4224 -3.3127 0.6975 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7014 -2.4378 -0.4448 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7197 -0.0497 -1.4148 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7339 -1.8257 2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 1.9863 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1092 -3.6716 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 1.2971 -1.7892 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0790 2.2506 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1441 2.2170 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0228 -1.7307 -2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1658 3.4651 1.1094 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1895 3.0308 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4290 2.3723 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6550 3.5526 -1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0970 3.7733 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2543 -1.1570 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 -3.3308 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9190 0.6717 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3328 -1.2061 1.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6586 -3.6998 -2.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8750 0.9505 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1638 1.3975 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4848 0.7648 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0621 1.6592 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3832 1.0264 2.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6719 1.4736 2.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4201 -0.1081 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6604 -0.3458 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2451 -3.3336 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2701 -2.0813 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2007 -0.4249 -2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2004 -0.9268 3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3949 -2.7154 3.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3198 -4.3286 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 -4.2852 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8554 1.9549 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6406 1.5637 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0392 2.5000 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3640 -2.1330 -2.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6110 -0.9532 -2.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7249 -2.5253 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6834 4.3859 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7665 -5.1726 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2345 2.6361 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4116 3.2022 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8074 1.4763 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4028 3.9049 -2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7439 3.5319 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6129 4.3563 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8163 2.0313 -3.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8973 4.8415 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6912 3.4475 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7134 3.6487 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0552 1.7180 -2.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 3.8650 3.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8934 -1.2167 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9136 -2.1244 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9985 -0.3477 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8566 -2.8116 -2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6129 -4.1010 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1562 -4.4673 -2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4872 1.5484 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4918 0.4187 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0656 2.0075 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0797 0.8823 3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3713 1.6774 3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 32 1 0 0 0 0
3 18 1 0 0 0 0
3 33 1 0 0 0 0
4 19 1 0 0 0 0
4 34 1 0 0 0 0
5 17 1 0 0 0 0
5 59 1 0 0 0 0
6 23 1 0 0 0 0
6 66 1 0 0 0 0
7 25 1 0 0 0 0
7 70 1 0 0 0 0
8 27 1 0 0 0 0
8 71 1 0 0 0 0
9 32 2 0 0 0 0
10 33 2 0 0 0 0
11 34 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 43 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
16 21 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 28 2 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 58 1 0 0 0 0
28 31 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
34 37 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 78 1 0 0 0 0
39 41 2 0 0 0 0
39 79 1 0 0 0 0
40 42 2 0 0 0 0
40 80 1 0 0 0 0
41 42 1 0 0 0 0
41 81 1 0 0 0 0
42 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,10-diacetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethylspiro[2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulene-9,2'-oxirane]-5-yl] benzoate
4.2 InChl
InChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(36)25(42-27(37)18-10-8-7-9-11-18)29(6)21(40-16(2)32)12-20(35)31(14-39-31)24(29)26(30)41-17(3)33/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21-,23+,24-,25-,26-,29+,30-,31+/m0/s1
4.3 InChlKey
VXDWKDPOYAZLDR-TWEGWBIASA-N
4.4 Canonical SMILES
CC1=C2C(C(C3(C(CC(C4(C3C(C2(CC1O)C(C)(C)O)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C5=CC=CC=C5)O
4.5 lsomeric SMILES
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C5=CC=CC=C5)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
