3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
5.2085 2.3102 1.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7590 1.6503 1.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2981 -0.8970 -0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3818 -3.1553 -0.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3721 -1.9211 -1.9546 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6688 -0.8998 0.1679 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3511 0.3378 -0.5324 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9170 0.2407 -0.8304 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8178 -0.4428 0.6999 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6143 -0.1911 0.5122 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5600 -1.3973 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6080 0.2697 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0481 -1.5359 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1492 0.3487 -0.3855 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1823 -0.0721 0.5518 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5032 0.8210 -1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6026 -1.6851 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8203 -0.9235 0.2206 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4385 1.6607 -1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0883 -1.4430 1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5265 -2.0883 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9741 0.7940 -1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5960 1.3613 0.1035 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8016 1.6693 0.1715 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2416 -0.7026 -2.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9660 1.7923 -1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7052 0.5561 1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3100 -0.6855 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3004 1.7233 -0.2907 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9108 -1.1247 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6855 -0.2834 2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9659 0.3301 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8174 -2.0271 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0717 2.9421 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1709 2.6680 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2907 1.1532 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2771 0.5486 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 -2.3582 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5090 -0.7033 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5507 -1.8473 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2118 -2.3450 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4355 0.3760 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 0.2250 -2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7792 1.8524 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1463 -2.0584 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5478 -2.5118 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0356 2.4024 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0664 1.9461 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5334 -2.3798 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2018 -0.7402 2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2482 -3.0155 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2242 -1.9021 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4563 -2.3294 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5620 1.2537 -2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6843 1.4532 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1255 -0.3886 -2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4242 -1.7337 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4486 -0.7272 -2.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4021 1.2205 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2097 2.8443 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2473 0.0992 2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1376 1.4555 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6779 0.9028 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4028 -0.3159 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9031 -1.6072 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3227 2.1133 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6681 -1.0852 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7012 -2.1405 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7261 0.0413 2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0873 0.2870 2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6432 -1.3358 2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9059 -0.0450 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0368 0.3973 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5599 3.8441 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0503 2.9794 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0383 3.0177 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2947 2.2978 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7463 3.6747 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1703 2.7600 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5231 3.1850 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9907 2.5336 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5605 -0.2708 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3898 -3.8811 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 80 1 0 0 0 0
2 24 1 0 0 0 0
2 81 1 0 0 0 0
3 30 1 0 0 0 0
3 82 1 0 0 0 0
4 33 1 0 0 0 0
4 83 1 0 0 0 0
5 33 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 22 2 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 24 1 0 0 0 0
14 42 1 0 0 0 0
15 23 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 22 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
18 33 1 0 0 0 0
19 26 1 0 0 0 0
19 47 1 0 0 0 0
19 48 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
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 26 1 0 0 0 0
23 55 1 0 0 0 0
24 29 1 0 0 0 0
24 34 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 32 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 32 1 0 0 0 0
29 35 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 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
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22-,23-,25+,26-,27-,28-,29-,30+/m1/s1
4.3 InChlKey
YLHQFGOOMKJFLP-JGLQYCRZSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)CO)O)C)C)[C@@H]2[C@]1(C)O)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 |
| 柿蒂 |
calyx and receptacle of a Persimmon |
Calyx Kaki |
| 柿叶 |
Persimmon Leaf |
Diospyros kaki |
7. 相关靶点
8. 相关疾病
