3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 90 0 1 0 0 0 0 0999 V2000
-0.7985 1.0665 0.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2055 2.1412 2.3142 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9615 -1.2551 0.8406 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5040 -2.7757 0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4341 0.3237 -2.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7870 4.3077 1.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8931 -1.6641 -0.2293 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8494 -0.1261 1.0913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5756 -3.0045 1.3401 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7654 -0.7438 2.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2724 -1.8266 -1.8676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2265 2.5932 -1.1259 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8173 2.8750 0.3057 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0083 1.9985 0.0182 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4213 2.3052 0.9256 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7841 1.3426 -0.7137 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4305 1.7031 -2.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9978 0.5447 0.3188 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0679 2.0044 -1.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7123 2.3790 -0.0552 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8663 3.7467 -1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4370 0.0159 -1.1845 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6497 3.1585 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 -0.9429 -0.1159 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2495 -0.5267 0.6838 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7094 1.9181 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0427 -0.2706 -0.5056 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7449 0.9097 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3757 -2.3081 -0.6912 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2972 -1.6205 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1684 0.2629 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1823 -3.1993 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4887 0.1246 -0.2745 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4787 -2.5182 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2386 -1.3203 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1308 -1.9684 1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4698 -0.7008 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7307 -0.5879 -0.2428 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1610 -0.5176 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9684 -2.3188 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6709 -1.7621 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9211 -3.7630 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 3.8587 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9680 2.4447 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6032 0.6381 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7497 1.8822 -3.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0570 0.0623 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2063 3.0939 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5446 1.6737 -2.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2103 3.0054 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4321 4.3982 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1065 4.3631 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5636 3.3856 -2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6411 -0.5374 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9879 -0.6350 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2491 2.8106 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1956 1.5357 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8540 -0.0842 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6377 1.0261 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0652 1.1418 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6669 -2.3067 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 0.9558 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 -0.7602 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2229 0.3567 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0696 2.0369 2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 -3.2048 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4670 -4.2140 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6448 1.1910 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5674 -0.4627 -2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8321 -2.2074 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6910 -1.0573 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9298 -0.5039 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8023 -2.8095 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7330 -1.1179 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4899 -2.2899 2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5991 -0.3215 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1621 -1.7505 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2447 0.3587 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1983 -2.7079 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5662 -1.6453 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9879 -1.8396 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 -4.2815 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0124 -4.2208 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8975 -3.8547 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 65 1 0 0 0 0
3 24 1 0 0 0 0
3 34 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 22 1 0 0 0 0
5 69 1 0 0 0 0
6 23 2 0 0 0 0
7 27 1 0 0 0 0
7 40 1 0 0 0 0
8 33 1 0 0 0 0
8 39 1 0 0 0 0
9 34 2 0 0 0 0
10 39 2 0 0 0 0
11 40 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
15 23 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 27 1 0 0 0 0
18 31 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 26 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
24 25 1 0 0 0 0
24 29 1 0 0 0 0
25 28 1 0 0 0 0
25 30 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 33 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 32 1 0 0 0 0
29 61 1 0 0 0 0
30 35 1 0 0 0 0
30 36 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 34 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 37 1 0 0 0 0
33 68 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
37 38 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
38 39 1 0 0 0 0
38 41 1 0 0 0 0
38 78 1 0 0 0 0
40 42 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
42 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-[(2S)-4-methyl-5-oxooxolan-2-yl]propyl] acetate
4.2 InChl
InChI=1S/C31H42O11/c1-13-11-17(39-25(13)35)22(38-15(3)32)14(2)21-23-28(21,6)9-10-29-16(24(34)31(23,37)42-29)7-8-18-27(4,5)40-19-12-20(33)41-30(18,19)26(29)36/h13-14,16-19,21-23,26,36-37H,7-12H2,1-6H3/t13?,14-,16-,17-,18-,19+,21+,22-,23-,26-,28+,29+,30+,31-/m0/s1
4.3 InChlKey
XVOAOTAZULSEBL-ZFEIYXHUSA-N
4.4 Canonical SMILES
CC1CC(OC1=O)C(C(C)C2C3C2(CCC45C(CCC6C(OC7C6(C4O)OC(=O)C7)(C)C)C(=O)C3(O5)O)C)OC(=O)C
4.5 lsomeric SMILES
CC1C[C@H](OC1=O)[C@H]([C@@H](C)[C@@H]2[C@H]3[C@@]2(CC[C@@]45[C@@H](CC[C@@H]6[C@]7([C@H]4O)[C@@H](CC(=O)O7)OC6(C)C)C(=O)[C@]3(O5)O)C)OC(=O)C
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
