3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 1 0 0 0 0 0999 V2000
-7.8051 -0.5116 1.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6576 1.0927 -0.9296 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0141 -0.6930 2.2469 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1336 -0.5409 -0.0420 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6293 -0.4694 0.3773 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2237 -1.1961 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4810 0.6983 -0.7096 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3558 0.8836 0.3192 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0491 0.7661 -0.4678 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2237 -1.4818 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6770 -0.6365 -0.7590 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1495 -1.3309 1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2182 1.9987 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7096 1.8727 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2542 -1.6019 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9072 0.7025 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1926 -0.3003 -0.7935 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8236 1.6526 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6521 -1.5516 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4161 -0.2291 1.3001 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2490 1.0687 -1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3503 1.3217 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2578 -1.2622 -2.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1222 -1.3294 -1.4269 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6236 2.0673 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2962 0.1391 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5756 -0.8128 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9760 -2.6757 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0837 -0.4650 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5489 -0.0014 -0.0130 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1086 0.4357 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2974 1.5600 2.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5869 0.8300 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4784 -0.7664 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2819 -2.2798 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6195 0.5774 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2073 1.3286 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6378 -2.4979 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2612 -1.1633 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9242 -0.8386 2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6668 -2.3129 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 2.8265 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0981 2.2584 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1608 2.8643 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8553 1.5696 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8690 -1.4581 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4199 -2.6432 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5050 -0.1610 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8372 2.7104 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3795 1.6058 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8711 -2.1704 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0147 -2.1296 2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3091 0.2964 2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5690 0.9853 -2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9522 1.7381 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2148 0.8080 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4063 1.2636 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0907 2.3847 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5258 -0.6241 -2.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7203 -2.2362 -2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8160 -1.4480 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8723 -1.4811 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7132 1.9500 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3846 2.7426 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3393 2.5645 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3847 0.0676 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8931 -0.8619 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9431 0.7841 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0837 -1.0602 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2296 -1.5794 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6565 0.0582 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1007 -3.2359 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9462 -2.5698 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8335 -3.3180 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4813 0.3551 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9759 -1.3227 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1679 -0.8238 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7106 0.7225 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7511 1.8664 2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2823 1.2355 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2381 2.4428 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7417 1.7131 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1875 0.0071 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9877 1.0428 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3649 -0.4295 3.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 69 1 0 0 0 0
2 30 1 0 0 0 0
2 78 1 0 0 0 0
3 31 1 0 0 0 0
3 85 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 36 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 19 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 30 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 31 1 0 0 0 0
30 77 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol
4.2 InChl
InChI=1S/C30H52O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24-,27-,28+,29-,30+/m1/s1
4.3 InChlKey
BKRIPHYESIGPJC-LEDYUWLESA-N
4.4 Canonical SMILES
CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
4.5 lsomeric SMILES
C[C@H](CC[C@H](C(C)(C)O)O)[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 |
| 菊花 |
Chrysanthemum Flower |
Flos Chrysanthemi |
7. 相关靶点
8. 相关疾病
