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
-4.0523 1.8348 0.4738 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6705 0.7303 -0.7934 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5500 -0.3023 1.9111 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4849 -3.4115 -0.8140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0073 -3.2685 -1.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9125 1.0675 -1.8698 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7909 -3.5158 2.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4571 -3.2467 2.7162 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8991 0.0332 -0.6098 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9925 0.5973 -1.5753 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5734 0.5020 0.7113 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3047 1.9910 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2142 -0.3824 -1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1716 -1.2564 -0.2836 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8148 -1.4759 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 -0.3547 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9609 -2.1385 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6881 0.4852 1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7731 2.4085 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4562 3.1677 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5537 -2.1911 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5262 0.0552 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3965 -1.3294 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2309 -0.9095 2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5931 0.8561 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8424 -1.9144 -1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9601 -1.3504 2.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8277 0.2774 -1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -1.1085 -1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4829 2.3490 -1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2598 -0.4972 2.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2765 -1.7286 -1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 -2.7838 2.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0893 2.9384 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2416 -1.6604 -0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7107 4.0487 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5877 -1.6146 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4455 4.8749 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 4.5825 1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4884 -1.5066 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2990 -1.6293 -2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2928 -0.2012 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4203 1.0200 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8554 1.7172 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9904 2.9341 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0795 1.3067 2.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6334 0.7213 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1379 -1.0355 -2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1854 0.1011 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0877 -1.8294 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0485 -3.2171 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8688 1.1990 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2539 0.8633 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9347 3.4291 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4538 1.7998 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0768 2.3852 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8160 4.1207 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4581 3.2344 -2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4366 3.0832 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0440 -1.5989 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9774 2.7802 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5491 2.6582 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7694 -0.3583 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 0.4959 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9698 -0.9782 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6822 -1.2244 -2.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1674 -2.7793 -2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1630 -3.7268 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9412 2.4017 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7297 2.0108 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7847 -1.6594 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5844 -4.4526 3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 4.6406 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2294 5.9414 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6508 4.7445 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8394 5.5468 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6175 4.7179 2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1252 3.8998 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1811 -2.3573 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8899 -1.5995 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5936 -0.6162 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7010 -2.0599 -3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2040 -2.2439 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0127 -0.1678 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9081 -0.1877 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2251 1.3636 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4519 3.8010 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8329 3.1781 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0125 2.7583 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1175 1.2357 3.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6882 2.0585 3.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5669 0.3377 2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 16 2 0 0 0 0
4 21 2 0 0 0 0
5 26 1 0 0 0 0
5 68 1 0 0 0 0
6 28 1 0 0 0 0
6 70 1 0 0 0 0
7 33 1 0 0 0 0
7 72 1 0 0 0 0
8 33 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 47 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 50 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
17 51 1 0 0 0 0
18 24 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 23 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 60 1 0 0 0 0
25 28 1 0 0 0 0
25 30 1 0 0 0 0
26 29 1 0 0 0 0
27 31 1 0 0 0 0
27 33 1 0 0 0 0
28 29 2 0 0 0 0
29 32 1 0 0 0 0
30 34 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 35 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
34 36 2 0 0 0 0
34 69 1 0 0 0 0
35 37 2 0 0 0 0
35 71 1 0 0 0 0
36 38 1 0 0 0 0
36 39 1 0 0 0 0
37 40 1 0 0 0 0
37 41 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
40 42 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
41 81 1 0 0 0 0
41 82 1 0 0 0 0
41 83 1 0 0 0 0
42 43 1 0 0 0 0
42 84 1 0 0 0 0
42 85 1 0 0 0 0
43 44 2 0 0 0 0
43 86 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
45 87 1 0 0 0 0
45 88 1 0 0 0 0
45 89 1 0 0 0 0
46 90 1 0 0 0 0
46 91 1 0 0 0 0
46 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid
4.2 InChl
InChI=1S/C38H46O8/c1-20(2)10-9-11-22(5)13-15-25-30(39)26(14-12-21(3)4)33-29(31(25)40)32(41)27-18-24-19-28-36(7,8)46-37(34(24)42,38(27,28)45-33)17-16-23(6)35(43)44/h10,12-13,16,18,24,28,39-40H,9,11,14-15,17,19H2,1-8H3,(H,43,44)/b22-13+,23-16+/t24-,28+,37+,38-/m1/s1
4.3 InChlKey
RCWNBHCZYXWDOV-SDNKGDDVSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=CC4CC5C3(O2)C(C4=O)(OC5(C)C)CC=C(C)C(=O)O)CC=C(C)C)O)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C(=O)C3=C[C@@H]4C[C@@H]5[C@@]3(O2)[C@](C4=O)(OC5(C)C)C/C=C(\C)/C(=O)O)CC=C(C)C)O)/C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 藤黄属 |
Hanbury Garcinia |
Garcinia hanburyi |
7. 相关靶点
8. 相关疾病
