3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-7.3284 -1.1936 0.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3551 0.9933 0.4287 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2150 -0.1032 -0.2903 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1295 -0.6894 -0.3478 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6515 0.3410 0.0763 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1177 0.8025 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9593 0.5332 0.1999 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6251 -0.4519 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0910 2.2675 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7888 -1.4724 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5877 1.8838 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7279 -1.6947 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5278 0.3995 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9548 2.0544 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4194 1.8409 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6601 -1.9708 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4172 0.9709 1.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0523 -0.1097 -1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9277 -0.9632 0.8090 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7896 -0.2607 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1695 -2.1511 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2067 -0.8774 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1524 1.5150 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1588 0.5744 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1482 0.2417 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2881 -0.3914 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6265 0.0779 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3935 -0.4830 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7283 0.0382 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9321 -1.7219 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 0.0773 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7170 0.5832 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9053 3.1305 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7892 2.5631 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0401 -1.5715 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 -2.2787 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0594 2.2612 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1028 2.3445 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0670 -2.3292 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8583 -2.2805 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9268 2.5655 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5159 2.7423 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9841 2.7104 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5160 1.8420 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3977 -1.9480 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1811 -2.8651 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4340 1.0562 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0222 0.0620 2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 1.8158 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4473 0.7972 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0122 -0.2006 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5885 -0.9589 -2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7261 -0.9248 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6886 -0.0098 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7538 -1.3540 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4665 -2.3277 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4648 -3.0634 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8345 -0.0055 -2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5983 -1.7300 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2128 -1.0864 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7051 1.5249 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0199 2.5092 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2314 1.3685 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0140 -0.2923 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2447 0.7125 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7683 1.4560 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2103 1.3325 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2639 0.0052 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5378 -2.0311 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2170 -1.4843 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1981 -0.1102 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9962 0.9848 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6973 0.3011 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0209 0.9337 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5043 -0.7189 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5721 -2.5690 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8973 -2.0070 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0053 -1.5706 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 69 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
5 31 1 0 0 0 0
6 8 2 0 0 0 0
6 14 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 12 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 19 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 21 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 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 21 1 0 0 0 0
19 53 1 0 0 0 0
20 25 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 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
25 26 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 27 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 28 2 0 0 0 0
27 72 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-17-(5-methylhex-4-enyl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C29H48O/c1-20(2)10-8-9-11-21-14-18-29(7)23-12-13-24-26(3,4)25(30)16-17-27(24,5)22(23)15-19-28(21,29)6/h10,21,24-25,30H,8-9,11-19H2,1-7H3/t21-,24-,25-,27+,28+,29-/m0/s1
4.3 InChlKey
QFPQAPVPUNXXDR-SVQMQDAJSA-N
4.4 Canonical SMILES
CC(=CCCC[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)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
