3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
-6.5327 -1.4108 0.7229 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0311 1.0323 0.4169 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4444 1.0294 -0.2724 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9360 -0.0388 -0.3214 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0577 -0.4314 -0.1652 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3901 0.0144 0.1934 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0135 1.4115 -0.0412 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5993 -0.5781 -0.5428 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7209 2.4427 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3091 -1.4366 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1155 -1.4640 -0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3956 2.0391 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2128 2.4546 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3920 0.4983 0.2836 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4554 -0.9414 -0.3759 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4347 1.1655 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8647 1.9184 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9320 0.6940 1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3351 1.4888 -1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7931 -0.2408 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9518 0.3679 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1094 1.8488 -1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 -0.5247 -2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1266 -1.9384 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4171 -2.3271 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3683 -1.0934 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3592 -2.1714 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5650 1.1797 1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6118 0.8599 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5502 -2.4434 1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2716 -3.4048 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9844 0.2186 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0461 -0.6905 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3584 -0.1515 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1898 3.1484 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6521 2.8644 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3154 -1.8331 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8947 -2.1276 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0627 -1.3019 -1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4909 -2.4827 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0642 3.0675 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3696 1.9061 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6226 3.4579 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3093 2.2761 1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1300 0.2967 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3523 -0.9818 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4484 1.1601 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1569 1.9177 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4234 2.6547 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9992 2.2080 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9062 0.6776 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3553 1.4462 2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4813 -0.2785 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 2.4989 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2827 0.8327 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3014 1.5491 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3852 -0.1490 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4405 -0.7604 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6036 2.8250 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6926 1.1540 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1325 1.9490 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0288 0.4884 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0356 -0.9528 -2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7434 -1.1025 -2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4814 -2.8052 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6700 -3.1757 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1315 0.8792 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4140 2.2563 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6474 1.0212 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3042 1.8786 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4009 0.2112 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7046 0.8700 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4092 -1.9030 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6471 -2.0865 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6788 -3.4901 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2427 -4.4062 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1769 -3.3126 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 17 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
14 45 1 0 0 0 0
15 20 1 0 0 0 0
15 25 1 0 0 0 0
15 46 1 0 0 0 0
16 20 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 26 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
22 59 1 0 0 0 0
22 60 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 27 2 0 0 0 0
24 65 1 0 0 0 0
25 30 1 0 0 0 0
25 31 2 0 0 0 0
26 27 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
4.2 InChl
InChI=1S/C30H46O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h13,15,20-23,25H,1,9-12,14,16-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
4.3 InChlKey
FWBYBHVDDGVPDF-BHMAJAPKSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C=CC(=O)C5(C)C)C)C)C
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)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 |
| 垂珠算盘子 |
Srilanka Glochidion |
Glochidion zeylanicum |
| 毛果算盘子 |
Hairypod Glochidion |
Glochidion eriocarpum |
| 棉叶麻风树 |
Cotton-leaf Leprous Tree |
Jatropha gossypifolia |
7. 相关靶点
8. 相关疾病
