3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
-7.6810 -1.1949 0.4819 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9747 -0.4461 -0.1794 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4900 -0.6267 0.1187 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9652 -0.7861 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3930 0.9896 -0.2683 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3206 0.5997 0.5278 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1126 1.0437 0.0984 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0320 -1.5726 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8664 -0.0983 -0.6591 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9939 -1.8904 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2499 2.0102 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7095 1.9263 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4695 -1.4396 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8422 0.4095 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3494 0.3091 -0.4449 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8607 2.2900 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4651 -2.1271 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3292 -0.9198 0.8457 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3293 1.8489 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2964 1.0177 1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5677 -0.1679 -2.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3899 -0.3396 -1.3508 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6739 1.5686 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1152 0.4060 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8245 0.1344 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3127 -1.8648 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2771 -0.2032 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7004 0.2474 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7984 -0.7848 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9289 1.4985 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0112 -1.6359 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1404 -0.2018 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2060 -0.0317 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9343 -1.7804 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4672 1.2910 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2587 0.6309 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3612 -2.5290 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1472 -1.6894 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8567 -1.7951 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4349 -2.7783 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8756 3.0226 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2036 1.8457 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 2.7706 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7788 2.0438 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0253 -1.6208 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7336 -2.2750 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6092 0.0592 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7741 3.1535 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4724 2.6107 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5894 -2.3675 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8247 -3.0114 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3066 -0.8155 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7119 2.1944 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9514 2.3020 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0497 1.9558 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2651 0.2117 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3384 0.9134 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1162 -0.9687 -2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4827 -0.3732 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8232 0.7638 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2058 -0.0731 -2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7479 1.4305 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5089 1.6536 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4175 2.5304 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7783 1.3346 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6221 -0.4247 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1874 0.3185 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2550 -0.5975 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9034 1.2154 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5146 -0.3286 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5042 -2.2932 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2062 -2.1967 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2265 -2.3268 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -1.2778 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6238 0.2828 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4630 -1.4489 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9263 1.8588 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1116 2.1965 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0817 -2.1250 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7516 -2.4217 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3684 -1.0284 2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6286 0.3799 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8274 -1.0065 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0081 0.4454 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 68 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 35 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 36 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 13 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
10 17 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 47 1 0 0 0 0
16 19 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 27 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
26 73 1 0 0 0 0
27 28 1 0 0 0 0
27 74 1 0 0 0 0
27 75 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
32 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
4.2 InChl
InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1
4.3 InChlKey
BDHQMRXFDYJGII-UEBIAWITSA-N
4.4 Canonical SMILES
CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)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 |
- |
| 莲子心 |
Lotus Plumule |
Plumula Nelumbinis |
| 西河柳 |
Chinese Tamarisk Twig |
Cacumen Tamaricis |
7. 相关靶点
8. 相关疾病
