3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
6.6176 -1.3674 0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5438 0.8831 0.2828 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9445 0.9325 -0.3909 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2061 -0.5111 -0.0401 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8127 -0.2804 0.1397 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7555 -0.6884 0.2761 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3067 -0.2390 -0.3678 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5371 0.5405 -0.3101 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9864 1.1209 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4620 2.0021 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3228 -1.6647 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 2.2635 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0941 -1.6181 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9285 1.8816 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1408 2.3063 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4307 1.1233 1.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8499 0.8763 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2566 -1.9808 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0974 0.4761 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1706 -1.4821 0.0553 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3976 1.2205 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0418 -0.9114 1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6909 -1.9359 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1425 1.2900 1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5572 -0.9855 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1793 -0.0931 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6422 -1.1409 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7818 1.1994 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6201 1.1177 1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0971 -2.6161 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4066 -1.7189 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1823 -0.5913 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8795 -0.1960 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2778 -0.2646 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3563 0.4939 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0937 2.9888 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4498 1.9945 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2571 -1.6556 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7587 -2.6326 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1560 3.1115 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6677 2.4541 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0602 -1.8408 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6442 -2.4332 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4758 2.7091 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0255 2.0250 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5816 3.2555 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1793 2.3391 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0556 2.1258 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2201 0.4065 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3884 1.0774 2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3116 0.0035 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8292 0.8437 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3610 1.7672 -2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 -2.2035 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1474 -2.8508 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7902 -1.8608 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3144 1.6081 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0006 1.9653 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0399 0.0113 2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3252 -1.5976 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0253 -1.3658 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7096 -1.6144 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1302 -2.9392 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5957 2.2606 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7808 0.5283 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1881 1.2536 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1262 -0.4777 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2417 0.1079 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8733 1.1116 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5350 2.2659 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4840 0.7689 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7126 1.0419 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2244 0.6320 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3783 2.1840 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4932 -2.2964 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0804 -2.9707 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6841 -3.4827 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0008 -2.4682 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4525 -1.4565 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
10 14 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 15 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 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 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 23 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 25 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 27 1 0 0 0 0
20 30 1 0 0 0 0
20 56 1 0 0 0 0
21 26 1 0 0 0 0
21 57 1 0 0 0 0
21 58 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 25 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 31 2 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-2,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one
4.2 InChl
InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21-,22+,23-,25-,27-,28+,29-,30-/m1/s1
4.3 InChlKey
ZYOCVAPRXVCQQR-NGVMWHTRSA-N
4.4 Canonical SMILES
CC1C2C3CCC4C5(CCC(=O)C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)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
7. 相关靶点
8. 相关疾病
