3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 78 0 1 0 0 0 0 0999 V2000
0.2181 1.8902 2.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8276 -3.3986 -1.3446 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2089 -0.7884 -2.1238 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5371 4.0247 2.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7029 -0.2157 -0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7558 1.2401 -1.9915 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8004 0.6583 -0.1441 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7833 -0.4796 -0.4804 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0396 0.6209 1.2479 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6408 -0.8104 -1.9640 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5159 1.0749 1.1076 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4081 -3.7804 0.8092 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7628 0.5342 -1.3110 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6535 -3.1351 1.4091 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6695 -2.6835 0.6713 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9487 -0.3257 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 -1.7312 1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0245 -1.4449 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5740 -0.0818 1.1341 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1791 -0.6672 2.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9485 -4.2330 2.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6084 0.1050 -2.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 1.7326 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3718 2.0785 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5741 2.0133 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9823 -2.3902 -0.8097 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6563 -0.0319 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9172 -3.0680 1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6649 -1.0386 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0323 3.2683 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4630 0.5053 -3.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1668 3.1428 1.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7011 0.8086 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 4.5437 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8245 1.8618 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7553 0.6591 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7855 -0.4581 -1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8077 -1.3179 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5322 1.3748 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5419 -1.8538 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5083 -4.4462 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1416 -0.3486 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6037 -3.3392 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2982 0.6530 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7535 -1.0489 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0965 -0.0191 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9037 -0.4435 3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2190 -1.0020 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 -5.2015 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4089 -3.9860 3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0461 1.4836 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3220 2.5879 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4642 1.9680 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9718 2.8574 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9041 2.2675 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0562 -2.3883 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7401 -2.3614 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 -3.0951 2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2772 -4.0636 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1335 0.1476 -4.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6762 1.1908 -4.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8840 -3.2554 -2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2883 4.8995 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1424 4.4376 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4296 5.3113 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 2.8527 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8737 1.8894 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2718 1.6814 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4690 -1.1696 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4099 -0.8948 -2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3276 0.4711 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 32 1 0 0 0 0
2 26 1 0 0 0 0
2 62 1 0 0 0 0
3 29 2 0 0 0 0
4 32 2 0 0 0 0
5 36 1 0 0 0 0
5 37 1 0 0 0 0
6 36 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 39 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
10 40 1 0 0 0 0
11 19 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 41 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
15 28 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
19 27 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 31 2 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 30 2 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 29 1 0 0 0 0
26 56 1 0 0 0 0
27 29 1 0 0 0 0
27 33 2 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
30 32 1 0 0 0 0
30 34 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2Z)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate
4.2 InChl
InChI=1S/C31H34O6/c1-11-14-7-19(14)29(4)17(11)10-18-12(2)28(35)37-31(18)21(29)9-16-15-8-20(15)30(5)23(16)24(31)22(25(32)26(30)33)13(3)27(34)36-6/h14-15,17,19-21,24,26,33H,1,7-10H2,2-6H3/b22-13-/t14-,15-,17+,19-,20-,21+,24+,26+,29-,30+,31+/m1/s1
4.3 InChlKey
GQSUZVYXPAKHQW-SFVFYCNCSA-N
4.4 Canonical SMILES
CC1=C2CC3C(=C)C4CC4C3(C5C2(C6C7=C(C5)C8CC8C7(C(C(=O)C6=C(C)C(=O)OC)O)C)OC1=O)C
4.5 lsomeric SMILES
CC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@H]5[C@@]2([C@@H]\6C7=C(C5)[C@H]8C[C@H]8[C@@]7([C@H](C(=O)/C6=C(/C)\C(=O)OC)O)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 |
| 银线草 |
Japanise Chloranthus |
Chloranthus japonicus |
7. 相关靶点
8. 相关疾病
