3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
4.9305 -1.5860 -2.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3383 1.7474 2.0792 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3931 -2.8069 -0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4577 -0.8427 0.3950 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9629 -0.6224 0.7062 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8276 -0.0146 -0.4305 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8320 0.5585 -0.0375 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1599 0.1305 0.3603 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1963 1.3123 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6897 1.1692 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 -1.7524 1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7189 -1.3218 1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2683 -1.2043 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6672 0.3562 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4226 -0.4903 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2505 -1.9429 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8104 -1.3500 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0539 -0.9085 -1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8280 1.6297 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9407 -0.6651 0.1628 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4166 0.4534 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2512 1.1975 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5488 0.5562 -0.6115 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6969 0.8832 -1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 1.8194 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1476 -1.9540 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7193 -0.8557 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4611 1.9375 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6696 0.0587 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6471 1.8720 1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6610 3.0649 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1182 1.7573 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6003 -2.1861 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9678 0.1091 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0306 0.9179 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3347 2.0831 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6858 1.6905 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5757 0.5725 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3170 2.1693 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5871 -1.9800 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7339 -2.6800 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0624 -2.3236 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9693 -0.6796 2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8672 -1.9539 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7125 -1.0509 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2571 -1.5452 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0035 -2.7325 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2863 -2.4532 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0967 -2.3935 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2493 -1.0780 2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4951 -1.8783 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7125 -0.4191 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1410 -1.0994 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1959 1.3521 1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8233 1.8229 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4657 2.5955 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4690 -0.1207 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6688 1.0164 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0947 2.2519 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5463 0.3124 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6843 0.0067 -2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1124 1.6568 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7827 -2.8428 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5896 -1.9500 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8016 -0.8030 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5461 -1.8734 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5090 -0.2326 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3287 2.5743 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4276 2.1946 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7025 2.2018 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6683 0.4945 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7894 -1.0247 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5692 0.4219 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3535 1.0585 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7416 2.3326 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9685 2.6262 2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3738 3.0200 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 3.9319 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6803 3.3544 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9619 1.7299 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8785 -1.7094 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
1 81 1 0 0 0 0
2 32 2 0 0 0 0
3 33 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
8 21 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 17 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 2 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 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 23 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
25 32 1 0 0 0 0
26 33 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 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
2-[(3R,4S,8S,9S,13R,14R,17R)-4,8,9,13-tetramethyl-3-(2-methyl-1-oxopropan-2-yl)-17-propan-2-yl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]acetic acid
4.2 InChl
InChI=1S/C30H48O3/c1-19(2)20-9-12-24-27(20,5)15-16-29(7)22-10-11-23(26(3,4)18-31)28(6,17-25(32)33)21(22)13-14-30(24,29)8/h18-20,23-24H,9-17H2,1-8H3,(H,32,33)/t20-,23+,24-,27-,28-,29-,30+/m1/s1
4.3 InChlKey
WODHWLGTVYKRQF-PWWKQHFHSA-N
4.4 Canonical SMILES
CC(C)C1CCC2C1(CCC3(C2(CCC4=C3CCC(C4(C)CC(=O)O)C(C)(C)C=O)C)C)C
4.5 lsomeric SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CCC4=C3CC[C@H]([C@]4(C)CC(=O)O)C(C)(C)C=O)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
