3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
-3.2140 -3.1148 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4573 -2.5652 0.1370 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5483 -2.4024 0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6808 2.3940 1.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0650 -0.2747 0.1731 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0757 -1.3141 -0.5110 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3786 -1.0022 -0.1035 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6683 0.5561 -0.0840 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0729 -2.3889 0.4231 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6677 -2.7131 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3572 -0.9421 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9005 1.0966 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1526 0.8619 -0.5395 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5832 1.4905 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7462 -0.8309 0.5116 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0814 -0.0017 0.3904 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8680 -0.0981 1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1123 -1.3346 -2.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4682 2.3587 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3138 -1.8689 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6131 0.3320 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2825 -2.2400 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7309 -1.4930 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3267 0.5412 -2.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5615 0.2667 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9362 2.7079 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7998 1.8603 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2792 -0.2528 1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3958 -0.1822 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0261 0.2201 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8368 1.2897 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1181 2.5237 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9385 3.5502 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6139 2.9701 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5474 -1.0300 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6454 0.7929 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0473 -2.4479 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0878 -3.1576 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6941 -3.4430 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3983 1.8691 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4133 1.1199 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7418 1.5969 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.5024 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7216 -0.7099 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7626 0.2329 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 -1.0193 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1281 0.6646 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7932 0.2427 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1555 -0.3803 -2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6007 -2.0749 -2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0885 -1.6199 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1628 2.6327 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8853 2.9894 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1070 -2.9298 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3043 0.8299 -2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1983 -0.5212 -2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6042 1.0895 -2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1217 1.2411 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5217 0.1708 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0854 3.7604 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2754 2.5910 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2525 -1.3449 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3357 0.0346 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7895 0.1178 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4738 -0.0401 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2367 -1.2480 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1593 0.3565 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1048 0.2732 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5267 -0.7045 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2180 1.0209 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2982 3.1701 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8122 3.8330 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3423 4.4471 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8498 2.3226 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1588 3.9636 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4467 3.0381 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 22 1 0 0 0 0
2 22 2 0 0 0 0
3 23 2 0 0 0 0
4 27 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 20 2 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
13 24 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 22 1 0 0 0 0
15 25 1 0 0 0 0
15 44 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 26 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 30 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 31 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 32 2 0 0 0 0
31 70 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16,19-trione
4.2 InChl
InChI=1S/C30H42O4/c1-17(2)9-8-10-18-24-22(34-26(18)33)16-30(7)20-15-21(31)25-27(3,4)23(32)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,15,18-19,22,24-25H,8,10-14,16H2,1-7H3/t18-,19+,22+,24-,25+,28-,29+,30-/m1/s1
4.3 InChlKey
TZPDGDWBWUZEAM-LPYLZKPHSA-N
4.4 Canonical SMILES
CC(=CCCC1C2C(CC3(C2(CCC4C3=CC(=O)C5C4(CCC(=O)C5(C)C)C)C)C)OC1=O)C
4.5 lsomeric SMILES
CC(=CCC[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2(CC[C@H]4C3=CC(=O)[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)OC1=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 苦楝皮 |
Meliae Cortex |
- |
7. 相关靶点
8. 相关疾病
