3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 98 0 1 0 0 0 0 0999 V2000
1.3595 -1.6347 -2.5069 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5582 3.4576 -0.4208 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4656 1.7643 0.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7822 -2.6109 -0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4442 -2.1890 -0.6443 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9080 1.2283 -0.7848 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9392 1.5515 2.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1375 -2.1377 2.8242 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5540 -2.7590 0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9002 1.8530 -1.7555 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6661 0.2940 3.2369 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0854 0.2210 -1.7158 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2008 -0.7030 -1.4581 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6210 0.0109 -1.4007 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4030 -0.6340 -1.4220 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3463 1.2716 -0.5859 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0094 1.6884 -1.1941 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1439 0.1812 -3.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2107 -1.3266 -3.3107 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4129 2.2650 -1.2224 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0268 -1.7971 -2.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4842 2.0789 0.0021 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6313 -1.4568 -0.1038 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7245 -0.7926 -0.6132 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7671 0.0817 -1.6043 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2403 1.1759 1.0154 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1029 -1.9634 -0.2673 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2160 0.2996 -2.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6295 3.2425 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9128 -0.3344 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8198 -0.9520 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4890 2.6601 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3549 -0.7089 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8423 -2.3155 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3573 -2.9834 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1318 1.8384 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8470 -3.5641 1.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 -1.4798 1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5681 0.8261 3.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6516 -3.4055 2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6740 -4.2049 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4012 2.4850 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7068 0.7687 4.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2380 3.0226 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6943 2.5563 0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2464 3.1309 2.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0791 -1.1626 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8084 0.9130 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6614 2.3480 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 0.5947 -3.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0398 0.6623 -3.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3106 -1.7650 -4.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6964 2.5296 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8787 -1.8968 -3.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8619 -2.7761 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6920 -0.6440 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9373 0.3680 -2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3208 1.3123 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 -2.9086 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2006 0.7656 -2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3862 -0.6159 -3.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6107 0.9707 -3.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1840 4.1771 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 3.0025 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7076 -0.9083 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0146 -0.5990 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7235 -0.5363 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1534 -1.4932 -2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1974 1.9066 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0939 3.4427 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9988 3.1112 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0407 0.1199 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3193 -0.3620 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4517 -1.3827 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4276 1.6692 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0313 -3.1564 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3317 -4.4691 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9353 -0.4457 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9619 -4.0622 3.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4076 -4.8383 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2314 -4.7726 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9077 -3.9128 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5370 1.7787 4.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7576 0.2818 4.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2141 0.1844 5.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5409 3.7929 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5175 3.5060 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7420 2.2267 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4567 2.1428 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9045 2.3969 2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4779 3.3990 2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8380 4.0237 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 29 1 0 0 0 0
3 17 1 0 0 0 0
3 75 1 0 0 0 0
4 23 1 0 0 0 0
4 76 1 0 0 0 0
5 24 1 0 0 0 0
5 35 1 0 0 0 0
6 25 1 0 0 0 0
6 36 1 0 0 0 0
7 26 1 0 0 0 0
7 39 1 0 0 0 0
8 38 1 0 0 0 0
8 40 1 0 0 0 0
9 35 2 0 0 0 0
10 36 2 0 0 0 0
11 39 2 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
13 47 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
14 28 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 26 1 0 0 0 0
22 29 1 0 0 0 0
22 32 1 0 0 0 0
23 27 1 0 0 0 0
23 33 1 0 0 0 0
24 30 1 0 0 0 0
24 56 1 0 0 0 0
25 31 1 0 0 0 0
25 57 1 0 0 0 0
26 30 1 0 0 0 0
26 58 1 0 0 0 0
27 31 1 0 0 0 0
27 34 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 37 1 0 0 0 0
34 38 2 0 0 0 0
35 41 1 0 0 0 0
36 42 1 0 0 0 0
37 40 2 0 0 0 0
37 77 1 0 0 0 0
38 78 1 0 0 0 0
39 43 1 0 0 0 0
40 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
41 82 1 0 0 0 0
42 44 1 0 0 0 0
42 45 2 0 0 0 0
43 83 1 0 0 0 0
43 84 1 0 0 0 0
43 85 1 0 0 0 0
44 86 1 0 0 0 0
44 87 1 0 0 0 0
44 88 1 0 0 0 0
45 46 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
[(1R,1'S,2R,3'S,4S,4'S,6R,7S,8S,9R,12R,13R,15S,16R)-13,15-diacetyloxy-4'-(furan-3-yl)-3',8-dihydroxy-1,3',12-trimethylspiro[5,10-dioxapentacyclo[7.6.1.14,7.02,7.012,16]heptadecane-6,2'-cyclopentane]-1'-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C35H46O11/c1-8-17(2)30(39)45-26-12-22(20-9-10-41-15-20)33(7,40)35(26)34-14-21(46-35)11-23(34)32(6)25(44-19(4)37)13-24(43-18(3)36)31(5)16-42-27(28(31)32)29(34)38/h8-10,15,21-29,38,40H,11-14,16H2,1-7H3/b17-8+/t21-,22-,23+,24+,25-,26-,27+,28-,29+,31+,32-,33-,34-,35+/m0/s1
4.3 InChlKey
JTNATBHVCGLKLX-VBDUHTBISA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CC(C(C12C34CC(O2)CC3C5(C(CC(C6(C5C(C4O)OC6)C)OC(=O)C)OC(=O)C)C)(C)O)C7=COC=C7
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]([C@@]12[C@@]34C[C@@H](O2)C[C@@H]3[C@]5([C@H](C[C@H]([C@@]6([C@@H]5[C@H]([C@H]4O)OC6)C)OC(=O)C)OC(=O)C)C)(C)O)C7=COC=C7
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 |
| 川楝皮 |
Szechwan Chinaberry Bark |
Melia toosendan |
7. 相关靶点
8. 相关疾病
