3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 88 0 1 0 0 0 0 0999 V2000
-3.7604 2.5613 -0.7531 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5898 1.0130 -0.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9914 -1.2279 0.9922 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9204 -0.8845 -0.4256 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4371 4.0741 -0.3994 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 2.6367 -0.4052 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0115 1.3370 1.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5224 -1.3309 0.1659 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8661 -1.7171 3.2464 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0974 -3.5223 -1.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1188 3.2316 0.9114 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6915 2.9686 -0.3469 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0696 -0.8716 2.3627 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3379 -5.6013 -0.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8026 0.4883 -1.5489 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4449 1.2114 -0.3469 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3592 -0.9729 -1.3141 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7986 0.6273 0.0504 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9490 -0.8349 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7517 -0.5180 1.0708 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4854 1.1288 -1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3117 0.2895 -1.5321 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5464 1.8530 0.5866 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2851 -1.8694 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5989 -1.5120 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9552 2.9641 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0555 1.7710 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3775 2.2253 -2.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7935 -2.9877 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9164 0.4924 -0.7984 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8564 1.3019 0.0943 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2591 0.6985 0.1073 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2135 -0.8070 0.3723 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2088 -1.4898 -0.5628 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4286 -1.7772 2.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0449 -2.9735 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7290 -2.4848 1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9873 3.4993 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6805 2.4667 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3504 -1.3008 1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1757 4.8550 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4206 3.0238 1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8320 -4.8582 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6841 -1.8797 0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8175 -5.2974 -2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4963 0.5242 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7546 1.2802 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2299 -1.4229 -2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3223 0.2849 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9526 -0.5836 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 -1.7754 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6495 -0.0713 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1758 -0.1119 -2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2869 2.0547 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8194 -2.4305 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7062 -1.1015 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3385 1.6083 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5299 2.7044 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4773 0.9610 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4060 2.6004 -3.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2549 2.7650 -3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2395 0.5890 -1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5708 -3.2741 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4492 -3.6423 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4818 1.3034 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7534 0.8608 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8885 -0.9783 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5273 -1.3983 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0018 -3.4968 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 -3.1002 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0775 -2.9223 2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4799 -1.7732 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5879 -3.2884 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0383 4.7952 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4309 5.5437 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1715 5.2350 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7135 3.2858 2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1483 2.2921 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9559 3.9283 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5629 -2.9183 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1418 -1.2842 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3399 -1.8573 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1090 -4.7338 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2128 -5.1497 -3.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6022 -6.3606 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 26 1 0 0 0 0
2 22 1 0 0 0 0
2 30 1 0 0 0 0
3 20 1 0 0 0 0
3 35 1 0 0 0 0
4 30 1 0 0 0 0
4 34 1 0 0 0 0
5 26 2 0 0 0 0
6 31 1 0 0 0 0
6 38 1 0 0 0 0
7 32 1 0 0 0 0
7 39 1 0 0 0 0
8 33 1 0 0 0 0
8 40 1 0 0 0 0
9 35 2 0 0 0 0
10 36 1 0 0 0 0
10 43 1 0 0 0 0
11 38 2 0 0 0 0
12 39 2 0 0 0 0
13 40 2 0 0 0 0
14 43 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
18 49 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 25 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 28 2 0 0 0 0
22 53 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 29 2 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 31 1 0 0 0 0
30 62 1 0 0 0 0
31 32 1 0 0 0 0
31 65 1 0 0 0 0
32 33 1 0 0 0 0
32 66 1 0 0 0 0
33 34 1 0 0 0 0
33 67 1 0 0 0 0
34 36 1 0 0 0 0
34 68 1 0 0 0 0
35 37 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 41 1 0 0 0 0
39 42 1 0 0 0 0
40 44 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
41 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
42 79 1 0 0 0 0
43 45 1 0 0 0 0
44 80 1 0 0 0 0
44 81 1 0 0 0 0
44 82 1 0 0 0 0
45 83 1 0 0 0 0
45 84 1 0 0 0 0
45 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-6-[[(3S,3aR,4S,6aR,8S,9aR,9bR)-4-acetyloxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C31H40O14/c1-12-9-22(39-16(5)33)25-14(3)30(37)45-27(25)24-13(2)21(10-20(12)24)43-31-29(42-19(8)36)28(41-18(7)35)26(40-17(6)34)23(44-31)11-38-15(4)32/h14,20-29,31H,1-2,9-11H2,3-8H3/t14-,20-,21-,22-,23+,24-,25+,26+,27+,28-,29+,31+/m0/s1
4.3 InChlKey
NLGOMRCNROWUPY-NKJXRGOYSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
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
