3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-7.0685 1.1284 -0.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2933 -2.1043 -1.9155 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5623 -1.6444 -1.6952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6951 -2.5491 1.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5425 -0.6280 0.2668 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7630 0.8935 0.3169 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2959 0.6610 -0.2467 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5812 -0.4215 0.0089 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8584 -0.7512 -0.5486 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4639 -1.8511 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1349 -0.3419 0.2621 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8900 -1.6759 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4396 2.0553 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7272 0.4816 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 -2.1006 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8182 -0.9340 0.1960 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6951 0.8886 -0.5135 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2368 -0.5471 1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 1.8498 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9416 2.1847 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0398 0.3992 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7358 1.3011 1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0718 -2.1069 -0.5081 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6450 -0.7329 -2.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9825 1.7489 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8233 -1.6114 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5218 -0.2883 1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2218 -0.7761 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8691 1.5968 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2215 1.7513 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0183 0.4388 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9950 -1.3287 1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0275 2.8833 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9968 2.1311 -1.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4896 0.4994 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4853 -0.5366 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0286 -2.7478 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5458 -2.0644 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4347 -2.5820 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8868 -1.6588 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2804 1.9072 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9750 3.0159 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0984 -2.9070 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4454 -2.3816 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6401 0.7117 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2257 0.3996 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1257 -0.6692 2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4295 -1.3418 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7824 2.8475 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1534 2.5378 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3364 2.9765 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 1.8372 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5447 1.9856 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8305 0.4487 2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4553 -3.0788 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1195 0.1524 -2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5942 -0.7181 -2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0885 -1.6109 -2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5313 2.6830 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9104 -1.5521 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5054 -2.5447 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1224 -0.6730 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8270 -1.6786 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2628 0.6598 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6040 -0.4079 1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0448 -1.0932 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 2.5460 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0473 1.4765 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3273 0.2822 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9467 0.5060 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0378 -1.4391 2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5824 -0.5992 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3724 1.8655 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1489 -2.5341 -2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0002 3.0149 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4927 3.8380 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2121 2.6705 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4781 3.0934 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9514 2.2246 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3922 1.3937 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7274 -2.1233 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0560 -3.2546 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 73 1 0 0 0 0
2 23 1 0 0 0 0
2 74 1 0 0 0 0
3 26 1 0 0 0 0
3 81 1 0 0 0 0
4 32 1 0 0 0 0
4 82 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 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 22 1 0 0 0 0
7 19 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 20 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 21 2 0 0 0 0
14 25 1 0 0 0 0
15 23 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
16 28 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 25 2 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 29 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 31 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diol
4.2 InChl
InChI=1S/C30H48O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7-8,21-24,31-34H,9-18H2,1-6H3/t21-,22-,23+,24-,26+,27+,28-,29-,30-/m1/s1
4.3 InChlKey
QGNVMEXLLPGQEV-IULQVHCXSA-N
4.4 Canonical SMILES
CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5([C@@H](C[C@]43C)O)CO)(C)C)C)(C)CO)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 |
| 紫胡 |
Sickle-leaved Hare’s-ear |
Bupleurum falcatum |
7. 相关靶点
8. 相关疾病
