3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 96 0 1 0 0 0 0 0999 V2000
0.5819 -2.4954 1.8561 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0953 -2.8973 0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2623 1.4942 0.8377 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3774 1.0712 0.4522 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5346 -0.1544 0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7525 -1.6505 -1.8321 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1056 0.5047 -1.5661 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5678 -1.5130 -1.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4783 2.0221 3.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9111 1.8246 1.9948 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0128 -1.2473 1.7185 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2226 -3.4045 -2.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2468 1.0436 -3.6422 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6832 -2.2204 0.3941 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1855 -0.9031 0.1313 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4302 -1.1048 1.5192 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1697 -1.8338 0.1942 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2167 0.1944 1.1817 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0592 -3.5186 -0.2395 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7766 -2.0614 2.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7389 0.2813 1.4584 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6820 -1.2966 0.3243 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1033 -3.2743 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1828 -2.3190 -0.7045 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0132 -0.3020 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0330 -4.4940 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6157 -3.3166 2.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4269 -1.4327 3.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2633 -2.5998 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5732 2.3069 1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4516 1.7922 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6676 -0.2699 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7689 -2.3122 -2.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1192 1.1317 -2.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1411 -3.8134 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0589 3.6302 1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0199 2.5662 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4657 0.9798 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2656 -1.4970 -3.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3643 1.9514 -2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3838 2.8575 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1904 3.0017 -1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7516 1.6955 2.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 1.4386 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9181 3.5844 -1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7248 3.7286 -2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5013 2.8698 2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6789 2.6130 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0886 4.0199 -2.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9648 3.3285 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5012 -0.9848 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2806 -1.1950 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 -0.1125 2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 -4.0935 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8554 0.7916 2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7361 -1.7761 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7168 -2.9454 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5880 -4.2346 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 -2.9020 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1098 -1.0735 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9141 0.3144 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5761 -4.0193 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 -5.3574 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7470 -4.8945 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1747 -3.8790 3.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6395 -3.0506 3.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 -4.0357 2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9496 -2.1702 4.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7067 -0.6168 3.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3251 -1.0570 4.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3777 -4.1422 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0746 -3.5646 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6388 -4.6092 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2575 4.1311 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3535 4.2587 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9310 3.4824 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8338 -0.6409 -3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9173 -2.1150 -4.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4237 -1.1658 -4.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2258 1.2954 -3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2683 2.5921 -3.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4959 2.5946 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0438 2.5224 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 2.8002 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3930 1.3486 3.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7216 0.8844 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9801 3.8106 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 4.0701 -3.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7230 3.4274 2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0411 2.9691 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5046 4.5862 -3.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5483 4.2428 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 29 1 0 0 0 0
3 18 1 0 0 0 0
3 30 1 0 0 0 0
4 21 1 0 0 0 0
4 31 1 0 0 0 0
5 22 1 0 0 0 0
5 32 1 0 0 0 0
6 24 1 0 0 0 0
6 33 1 0 0 0 0
7 25 1 0 0 0 0
7 34 1 0 0 0 0
8 29 2 0 0 0 0
9 30 2 0 0 0 0
10 31 2 0 0 0 0
11 32 2 0 0 0 0
12 33 2 0 0 0 0
13 34 2 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
18 21 1 0 0 0 0
18 53 1 0 0 0 0
19 23 1 0 0 0 0
19 26 1 0 0 0 0
19 54 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
21 55 1 0 0 0 0
22 24 1 0 0 0 0
22 56 1 0 0 0 0
23 24 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
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 40 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
37 41 2 0 0 0 0
37 42 1 0 0 0 0
38 43 2 0 0 0 0
38 44 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
41 45 1 0 0 0 0
41 83 1 0 0 0 0
42 46 2 0 0 0 0
42 84 1 0 0 0 0
43 47 1 0 0 0 0
43 85 1 0 0 0 0
44 48 2 0 0 0 0
44 86 1 0 0 0 0
45 49 2 0 0 0 0
45 87 1 0 0 0 0
46 49 1 0 0 0 0
46 88 1 0 0 0 0
47 50 2 0 0 0 0
47 89 1 0 0 0 0
48 50 1 0 0 0 0
48 90 1 0 0 0 0
49 91 1 0 0 0 0
50 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
4.2 InChl
InChI=1S/C37H42O13/c1-20-18-27(45-22(3)39)30(49-34(43)26-16-12-9-13-17-26)36(19-44-21(2)38)32(47-24(5)41)29(48-33(42)25-14-10-8-11-15-25)28-31(46-23(4)40)37(20,36)50-35(28,6)7/h8-17,20,27-32H,18-19H2,1-7H3/t20-,27+,28-,29-,30+,31-,32-,36+,37-/m1/s1
4.3 InChlKey
PACOALGXOJLUSI-CEVVBJQHSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C5=CC=CC=C5)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
