3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 89 0 1 0 0 0 0 0999 V2000
-1.6458 -3.3408 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4196 -2.6328 1.8319 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2312 0.3827 -0.9755 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4394 2.8891 -1.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7236 2.0697 -0.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0654 3.1321 0.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8211 -0.1805 -1.7379 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4116 -0.2209 1.8651 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6415 1.8563 -0.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7096 -1.9345 0.2877 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3175 -1.0438 -0.8735 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9245 -1.4996 1.1102 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6622 -2.8153 0.9371 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0554 -0.8626 0.2165 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0772 -1.3643 -1.5370 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1406 -1.7042 -0.4438 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7328 -2.9068 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4876 -0.8939 -1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8653 -1.2122 -1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5290 -0.4065 2.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9086 0.6649 0.4889 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5451 0.7188 1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5862 -0.1337 -2.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4944 -0.4855 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4676 -1.3704 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0008 -2.5430 -2.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9770 1.0741 -1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9695 0.7070 -0.3932 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0821 1.5216 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1961 2.1838 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1306 1.7989 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3078 0.7248 -0.1042 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0041 2.6740 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4627 -0.2457 -0.3571 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6765 0.1102 0.5056 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7914 2.5233 0.5078 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0195 1.6025 0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3038 2.7580 1.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0879 -1.5948 2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2018 -0.0590 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7523 -3.0938 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0726 -1.9955 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8423 -3.8328 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4250 -3.0056 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3664 -1.5331 -2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4889 0.1335 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6350 -0.7349 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0281 -2.2930 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5261 -0.7783 3.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5299 -0.0073 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0475 1.0708 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1204 1.6861 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3993 0.5227 2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 0.1795 -3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4665 -0.4306 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6304 -0.1832 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2733 -0.7862 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2515 -0.9215 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6997 -1.1642 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5529 -2.4535 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5150 -3.4165 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0037 -2.8674 -2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5144 -2.2570 -3.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6034 -3.3367 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0838 1.5292 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4234 1.8301 -2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0754 1.5877 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2475 1.4762 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3905 2.9031 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3477 1.4705 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9885 0.6167 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1111 -1.2699 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5472 -0.4654 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0699 3.5048 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7425 1.8807 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0192 -0.3628 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4245 3.4115 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0842 3.2322 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0024 1.8363 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4549 1.3248 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2874 -1.8741 3.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0207 -1.7641 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7005 -2.2386 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 64 1 0 0 0 0
3 28 1 0 0 0 0
3 32 1 0 0 0 0
4 30 1 0 0 0 0
4 33 1 0 0 0 0
5 32 1 0 0 0 0
5 36 1 0 0 0 0
6 33 2 0 0 0 0
7 34 1 0 0 0 0
7 76 1 0 0 0 0
8 35 1 0 0 0 0
8 39 1 0 0 0 0
9 37 1 0 0 0 0
9 80 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 29 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 27 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 28 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 33 1 0 0 0 0
31 70 1 0 0 0 0
32 34 1 0 0 0 0
32 71 1 0 0 0 0
34 35 1 0 0 0 0
34 72 1 0 0 0 0
35 37 1 0 0 0 0
35 73 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C30H44O9/c1-15-23(32)25(35-4)24(33)26(37-15)38-18-5-8-27(2)17(12-18)13-21-30(39-21)20(27)7-9-28(3)19(6-10-29(28,30)34)16-11-22(31)36-14-16/h11,15,17-21,23-26,32-34H,5-10,12-14H2,1-4H3/t15-,17-,18-,19+,20+,21-,23-,24-,25+,26-,27-,28+,29+,30+/m0/s1
4.3 InChlKey
LVGNJQMAMYJAIL-FWMNQDIBSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C46C(O6)CC3C2)O)C7=CC(=O)OC7)C)C)O)OC)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@]46[C@@H](O6)C[C@@H]3C2)O)C7=CC(=O)OC7)C)C)O)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 牛心茄子 |
Common Cerberustree |
Cerbera manghas |
7. 相关靶点
8. 相关疾病
