3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
8.0792 -0.6994 -0.4938 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2549 0.6260 0.3231 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5667 -0.7308 -0.0547 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7349 0.6308 -0.1483 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1350 -0.6990 0.4900 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7014 0.4683 -0.0839 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4287 -0.5595 0.5577 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4335 1.8565 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0498 0.1687 0.6158 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0346 1.7888 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3590 -1.9499 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7621 -1.9163 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8590 -1.9042 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5964 1.7844 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9384 -0.2865 0.4829 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1863 -1.3688 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0360 1.2458 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8364 0.6111 -1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8563 0.4359 -1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2705 0.9106 0.0906 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7136 -1.0691 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3198 2.3372 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5349 0.1726 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4043 -0.3134 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6602 -1.0521 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9378 -0.3532 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1664 -1.1917 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0871 1.0575 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2667 0.6749 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5273 -0.8314 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2198 -0.5598 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1995 -0.4776 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8860 2.7684 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4568 1.9623 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9415 0.3905 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 1.9015 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5535 2.6514 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9327 -2.8750 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2495 -2.0087 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5324 -2.7140 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6575 -2.3325 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0061 -2.0816 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3698 -2.7163 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3485 2.0017 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4794 2.7131 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3844 -0.5331 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6292 -1.7886 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8019 -1.6855 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6637 1.6990 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4784 1.5110 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8685 0.6051 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3810 1.5070 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3457 -0.2561 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1052 0.3985 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3590 1.3391 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4348 -0.4260 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2470 0.9853 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6434 -2.1445 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3584 -0.8772 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5732 2.9799 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2931 2.7993 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1705 2.3628 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7402 0.0442 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5544 -1.2190 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2046 -0.1894 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7196 -1.1919 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5996 -2.0563 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8922 -0.2718 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2722 -1.2978 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0929 -2.1947 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0806 -0.7282 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0871 1.0406 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2762 1.7141 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0275 1.5123 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 64 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 29 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 30 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 46 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 22 1 0 0 0 0
20 23 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
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 24 2 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 68 1 0 0 0 0
27 69 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
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3aR,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methanol
4.2 InChl
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)22-11-12-24-21-9-10-23-20(17-28)13-15-27(23,5)25(21)14-16-26(22,24)4/h6,8,18-25,28H,7,9-17H2,1-5H3/b8-6+/t19-,20-,21+,22-,23+,24+,25+,26-,27+/m1/s1
4.3 InChlKey
BKMDOSJFKYUVQO-NDJBLLPMSA-N
4.4 Canonical SMILES
C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]4CO)C)C
4.5 lsomeric SMILES
-
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
7. 相关靶点
8. 相关疾病
