3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-5.8849 0.9799 1.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9309 3.4517 -0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9867 -2.7609 0.7773 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1259 1.8762 -1.8438 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5969 -1.3995 1.9651 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4925 -1.2400 -0.0033 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9417 -0.9186 -0.7066 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2566 0.1403 0.2040 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7679 0.0218 0.6196 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7422 0.0877 0.2228 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4471 -0.8962 -0.4296 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1698 0.3263 -0.3184 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3649 -2.2073 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4382 1.1317 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9736 -0.7075 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6386 1.3065 0.4543 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9513 -0.9967 -0.4096 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9586 1.3850 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8496 -2.2980 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7988 -2.2134 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0807 0.7934 0.1696 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2584 -1.9572 -1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2640 -1.9736 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1405 1.2553 0.4364 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7425 -0.2947 -2.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9435 -0.4350 2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3309 -0.5035 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5392 0.7923 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7979 -1.0772 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4816 -1.6062 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2121 2.2093 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1356 -1.7150 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9387 2.7132 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0236 3.1458 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6952 3.5843 1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2915 0.5872 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8276 -0.3659 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2282 -0.4889 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0726 0.7182 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9364 -3.2170 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3554 -1.8879 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3234 0.7762 2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9586 2.0925 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6174 1.9014 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8812 1.9787 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4868 2.0009 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3758 -2.9067 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9488 -2.8250 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3196 -2.8490 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8469 -2.8154 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5428 1.3843 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7830 -2.9189 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2777 -1.5536 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2404 -1.3605 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1941 -2.3137 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3178 -2.8905 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0619 1.0635 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6879 -0.0678 -2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2278 -0.9824 -2.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1847 0.6427 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1042 -0.1195 2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8123 0.0152 2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0294 -1.5159 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3261 -0.2575 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1544 -1.2057 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1468 0.5674 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1179 1.5204 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8620 -0.8678 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4702 -0.4935 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6907 -2.1376 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5788 -1.5680 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2349 -2.6589 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1576 -1.3557 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7985 0.7493 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9176 2.7812 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1443 2.8165 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0499 4.2392 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6468 4.0549 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1196 -3.2382 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 4.6402 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6364 3.2640 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 74 1 0 0 0 0
2 31 1 0 0 0 0
2 78 1 0 0 0 0
3 32 1 0 0 0 0
3 79 1 0 0 0 0
4 31 2 0 0 0 0
5 32 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
12 39 1 0 0 0 0
13 19 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 21 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 21 1 0 0 0 0
16 31 1 0 0 0 0
16 44 1 0 0 0 0
17 22 1 0 0 0 0
17 27 1 0 0 0 0
17 32 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 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 28 1 0 0 0 0
24 33 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 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid
4.2 InChl
InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,27+,28+,29-,30-/m0/s1
4.3 InChlKey
WLCHQSHZHFLMJH-VILVJDKQSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C(=O)O)C)C)C(=O)O
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H]([C@@H](C5(C)C)O)C(=O)O)C)C)C(=O)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 |
| 大枣 |
Jujube Chinese date |
Fructus Zizyphi Jujubae |
| 乌敛莓 |
Cayratiae Japonicae Herba |
- |
| 枳椇子 |
Hoveniae Dulcis Semen |
- |
7. 相关靶点
8. 相关疾病
