3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
7.1708 1.1123 0.4159 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7673 1.0643 -1.5452 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5104 -0.9838 -0.3083 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3139 0.2430 0.2997 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0472 -0.7830 -0.0768 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6595 0.5767 -0.5894 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8555 0.0743 -0.0512 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1066 0.6903 0.0618 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4632 -1.3282 0.3529 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7436 1.5594 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7659 1.7449 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9929 -2.2955 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0760 -0.5375 -0.1816 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9381 -1.9754 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4247 -2.3248 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3281 -1.8567 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 1.2718 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7645 -1.1698 -1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1425 0.3892 1.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5744 -1.1333 1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7302 0.7105 -2.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8319 2.0330 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2332 1.0885 0.3174 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2907 -0.3757 0.8062 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7170 -0.2192 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1290 -2.0295 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6147 -0.6298 -1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0595 2.1885 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9600 0.9821 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9576 2.2901 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3329 -1.4980 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6096 1.1213 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1561 -0.7578 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9168 0.1419 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9105 0.6857 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 2.4295 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9746 1.6233 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0589 2.6839 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9425 1.9040 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3340 -2.5301 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8747 -3.1418 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0280 -2.0697 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5047 -2.9194 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8044 -3.3525 0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3578 -2.1930 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 -1.9496 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9212 -2.7233 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4969 1.4605 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4126 2.1797 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0839 -1.9066 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7633 -1.5374 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6686 -0.2490 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7555 -0.3008 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1146 0.2512 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 1.3933 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1363 -0.7166 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9973 -2.1036 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8430 1.1919 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5616 1.3421 -2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8293 -0.2470 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1703 2.8801 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1374 2.1224 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9030 -0.3518 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3734 -0.7785 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3322 -0.0056 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4024 -2.5268 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8181 -2.8165 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7017 -1.3387 -1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2915 -1.4830 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8285 -0.7879 -2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1722 0.2627 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7696 2.3054 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6200 3.0822 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0469 2.1937 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7120 2.3847 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6765 3.2287 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8645 -1.5380 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0914 -1.3355 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8841 -2.4763 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7870 1.2248 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 2 0 0 0 0
2 32 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 34 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 24 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 23 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 25 1 0 0 0 0
20 56 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
21 60 1 0 0 0 0
22 28 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 25 1 0 0 0 0
23 30 1 0 0 0 0
23 32 1 0 0 0 0
24 29 1 0 0 0 0
24 31 1 0 0 0 0
24 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 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 29 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carbaldehyde
4.2 InChl
InChI=1S/C30H48O2/c1-20-21(32)8-9-22-27(20,4)11-10-23-28(22,5)15-17-30(7)24-18-25(2,19-31)12-13-26(24,3)14-16-29(23,30)6/h19-20,22-24H,8-18H2,1-7H3/t20-,22+,23-,24+,25-,26+,27+,28-,29+,30-/m0/s1
4.3 InChlKey
CLHQWLNBKSRSPE-PGBIMCFUSA-N
4.4 Canonical SMILES
C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C=O)C)C)C)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
