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
3.5611 1.8929 2.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0959 1.7385 -0.4151 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3847 -1.1724 1.3752 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9715 -1.8481 -0.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5767 0.1656 -1.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4572 0.4784 -0.0950 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9813 0.7869 -0.0362 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2157 0.9640 -1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9919 -0.9999 -0.1836 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9680 -0.3784 0.1404 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4156 -1.2163 0.4284 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5104 1.4870 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3854 -0.1164 -0.1160 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4909 2.0705 0.6065 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0520 -1.9774 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3981 -1.7259 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0051 1.2259 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3798 -0.0333 -0.4334 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7676 -0.6741 0.3192 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1326 -2.5019 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 2.4389 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8801 1.3004 0.1928 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6376 -2.1969 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3269 -1.2834 1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3640 0.0560 -1.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0022 -0.0853 -0.3543 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4294 0.0038 -1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3335 -1.1174 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2748 -0.7576 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0433 1.4316 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5470 -0.2418 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7810 -0.3261 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8242 0.5186 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8060 1.6405 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0770 0.4531 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3932 0.2747 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 1.9701 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9040 -1.2339 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0734 -0.4859 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6796 2.4900 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7963 1.5618 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8154 2.9117 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7369 -3.0079 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1819 -1.8839 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0796 -2.5394 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2788 -1.7637 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4467 2.0636 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 1.3083 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8916 -0.5103 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8938 -2.7361 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8566 -3.3847 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7798 2.7285 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2533 3.3232 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0956 1.1750 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1497 -2.5316 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0705 -2.7457 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2433 -0.4547 2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1666 -2.2073 2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3038 -1.2871 2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 0.3754 -2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0609 0.8217 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6205 -0.8705 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9766 -0.2742 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1095 -0.9444 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7944 0.7937 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4462 0.1872 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9024 2.7189 2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3800 2.5488 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2580 -1.8393 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3413 -0.5900 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3593 1.9667 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0293 1.8483 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8285 1.6998 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9966 -1.8712 1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7871 -1.1128 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1351 1.2838 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4912 2.4398 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8242 2.1159 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1902 1.3637 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9552 0.3415 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0560 -0.3982 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 67 1 0 0 0 0
2 22 1 0 0 0 0
2 68 1 0 0 0 0
3 28 1 0 0 0 0
3 74 1 0 0 0 0
4 28 2 0 0 0 0
5 31 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 38 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 24 1 0 0 0 0
12 17 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
14 21 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 23 1 0 0 0 0
19 26 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 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 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
26 63 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
29 31 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
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 75 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 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
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
4.2 InChl
InChI=1S/C30H46O5/c1-17(2)13-19(31)14-18(3)20-9-10-27(5)21-7-8-22-28(6,25(34)35)23(32)15-24(33)30(22)16-29(21,30)12-11-26(20,27)4/h13,18,20-24,32-33H,7-12,14-16H2,1-6H3,(H,34,35)/t18-,20-,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1
4.3 InChlKey
TTYDGCKGPQOMOK-SESPQYOESA-N
4.4 Canonical SMILES
CC(CC(=O)C=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)O)O)C)C
4.5 lsomeric SMILES
C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O)O)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 |
| 栀子 |
fruit of Cape Jasmine |
Fructus Gardeniae |
7. 相关靶点
8. 相关疾病
